REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1su3_1_A DATA FIRST_RESID 32 DATA SEQUENCE DLVQKYLEKY YNLKXXXXXX XXXXXXGPVV EKLKQMQEFF GLKVTGKPDA DATA SEQUENCE ETLKVMKQPR CGVPDVAXXX XXXXXPRWEQ THLTYRIENY TPDLPRADVD DATA SEQUENCE HAIEKAFQLW SNVTPLTFTK VSEGQADIMI SFVRGDHRDN SPFDGPGGNL DATA SEQUENCE AHAFQPGPGI GGDAHFDEDE RWTNNFREYN LHRVAAHELG HSLGLSHSTD DATA SEQUENCE IGALMYPSYT FSGDVQLAQD DIDGIQAIYG RSQNPVQPIG PQTPKAcDSK DATA SEQUENCE LTFDAITTIR GEVMFFKDRF YMRTNPFYPE VELNFISVFW PQLPNGLEAA DATA SEQUENCE YEFADRDEVR FFKGNKYWAV QGQNVLHGYP KDIYSSFGFP RTVKHIDAAL DATA SEQUENCE SEENTGKTYF FVANKYWRYD EYKRSMDPGY PKMIAHDFPG IGHKVDAVFM DATA SEQUENCE KDGFFYFFHG TRQYKFDPKT KRILTLQKAN SWFNc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.317 176.300 0.029 0.000 2.045 32 D CA 0.000 54.010 54.000 0.017 0.000 0.868 32 D CB 0.000 40.805 40.800 0.009 0.000 0.688 33 L N 1.196 122.436 121.223 0.027 0.000 2.017 33 L HA -0.081 4.261 4.340 0.002 0.000 0.208 33 L C 2.175 179.089 176.870 0.074 0.000 1.073 33 L CA 1.587 56.456 54.840 0.049 0.000 0.745 33 L CB -0.246 41.827 42.059 0.022 0.000 0.894 33 L HN 0.282 nan 8.230 nan 0.000 0.432 34 V N 0.356 120.289 119.914 0.033 0.000 2.282 34 V HA -0.385 3.736 4.120 0.002 0.000 0.249 34 V C 3.174 179.320 176.094 0.086 0.000 1.057 34 V CA 2.573 64.895 62.300 0.037 0.000 1.032 34 V CB -1.297 30.524 31.823 -0.004 0.000 0.645 34 V HN 0.718 nan 8.190 nan 0.000 0.447 35 Q N -0.061 119.774 119.800 0.059 0.000 2.084 35 Q HA -0.283 4.059 4.340 0.002 0.000 0.202 35 Q C 2.344 178.384 176.000 0.065 0.000 0.978 35 Q CA 3.033 58.869 55.803 0.055 0.000 0.844 35 Q CB -1.039 27.718 28.738 0.031 0.000 0.898 35 Q HN 0.766 nan 8.270 nan 0.000 0.426 36 K N -0.472 119.968 120.400 0.067 0.000 2.026 36 K HA -0.130 4.191 4.320 0.002 0.000 0.208 36 K C 2.044 178.676 176.600 0.054 0.000 1.048 36 K CA 1.553 57.865 56.287 0.041 0.000 0.929 36 K CB -1.215 31.311 32.500 0.043 0.000 0.713 36 K HN 0.752 nan 8.250 nan 0.000 0.439 37 Y N 0.897 121.217 120.300 0.033 0.000 2.128 37 Y HA -0.105 4.446 4.550 0.002 0.000 0.284 37 Y C 2.180 178.182 175.900 0.169 0.000 1.154 37 Y CA 1.942 60.123 58.100 0.135 0.000 1.149 37 Y CB -0.037 38.534 38.460 0.185 0.000 0.976 37 Y HN 0.144 nan 8.280 nan 0.000 0.505 38 L N -0.428 121.002 121.223 0.344 0.000 2.109 38 L HA -0.165 4.177 4.340 0.002 0.000 0.207 38 L C 2.307 179.272 176.870 0.159 0.000 1.086 38 L CA 1.326 56.356 54.840 0.317 0.000 0.760 38 L CB -0.519 41.663 42.059 0.204 0.000 0.910 38 L HN 0.256 nan 8.230 nan 0.000 0.437 39 E N 0.336 120.565 120.200 0.049 0.000 2.077 39 E HA -0.279 4.072 4.350 0.002 0.000 0.193 39 E C 2.147 178.664 176.600 -0.138 0.000 0.989 39 E CA 1.343 57.724 56.400 -0.031 0.000 0.800 39 E CB 0.045 29.719 29.700 -0.043 0.000 0.746 39 E HN 0.309 nan 8.360 nan 0.000 0.452 40 K N -0.378 119.841 120.400 -0.301 0.000 2.103 40 K HA -0.106 4.215 4.320 0.002 0.000 0.204 40 K C 1.261 177.482 176.600 -0.632 0.000 1.052 40 K CA 1.217 57.137 56.287 -0.611 0.000 0.945 40 K CB 0.162 32.002 32.500 -1.100 0.000 0.722 40 K HN 0.177 nan 8.250 nan 0.000 0.443 41 Y N -2.862 117.341 120.300 -0.161 0.000 2.430 41 Y HA 0.121 4.673 4.550 0.002 0.000 0.254 41 Y C 0.402 176.024 175.900 -0.463 0.000 1.088 41 Y CA -0.483 57.437 58.100 -0.301 0.000 1.267 41 Y CB 0.801 39.029 38.460 -0.387 0.000 1.204 41 Y HN -0.046 nan 8.280 nan 0.000 0.515 42 Y N 0.455 120.795 120.300 0.068 0.000 2.682 42 Y HA 0.217 4.769 4.550 0.002 0.000 0.251 42 Y C 0.505 176.422 175.900 0.029 0.000 1.172 42 Y CA -0.767 57.375 58.100 0.070 0.000 1.186 42 Y CB 0.014 38.550 38.460 0.128 0.000 1.216 42 Y HN 0.123 nan 8.280 nan 0.000 0.540 43 N N 1.154 119.882 118.700 0.047 0.000 2.727 43 N HA -0.226 4.515 4.740 0.002 0.000 0.249 43 N C -0.732 174.803 175.510 0.041 0.000 1.048 43 N CA -0.114 52.942 53.050 0.011 0.000 0.714 43 N CB -0.639 37.844 38.487 -0.007 0.000 0.959 43 N HN 0.257 nan 8.380 nan 0.000 0.544 44 L N 1.808 123.067 121.223 0.060 0.000 2.385 44 L HA 0.242 4.583 4.340 0.002 0.000 0.281 44 L C 0.307 177.189 176.870 0.020 0.000 1.106 44 L CA 0.472 55.344 54.840 0.053 0.000 0.856 44 L CB 0.448 42.548 42.059 0.069 0.000 1.186 44 L HN 0.044 nan 8.230 nan 0.000 0.453 59 P HA -0.065 nan 4.420 nan 0.000 0.220 59 P C 1.885 179.202 177.300 0.029 0.000 1.148 59 P CA 0.669 63.784 63.100 0.024 0.000 0.803 59 P CB 0.393 32.107 31.700 0.022 0.000 0.782 60 V N -0.030 119.898 119.914 0.024 0.000 2.379 60 V HA -0.154 3.968 4.120 0.002 0.000 0.245 60 V C 2.779 178.884 176.094 0.019 0.000 1.044 60 V CA 1.381 63.696 62.300 0.026 0.000 1.036 60 V CB -1.023 30.812 31.823 0.021 0.000 0.664 60 V HN -0.057 nan 8.190 nan 0.000 0.453 61 V N -0.038 119.884 119.914 0.014 0.000 2.343 61 V HA -0.283 3.838 4.120 0.002 0.000 0.247 61 V C 2.452 178.552 176.094 0.011 0.000 1.051 61 V CA 2.165 64.470 62.300 0.009 0.000 1.036 61 V CB -0.615 31.213 31.823 0.009 0.000 0.654 61 V HN 0.548 nan 8.190 nan 0.000 0.451 62 E N -0.354 119.857 120.200 0.019 0.000 2.106 62 E HA -0.188 4.164 4.350 0.002 0.000 0.192 62 E C 2.221 178.841 176.600 0.033 0.000 0.984 62 E CA 0.931 57.347 56.400 0.027 0.000 0.806 62 E CB -0.128 29.591 29.700 0.032 0.000 0.750 62 E HN 0.348 nan 8.360 nan 0.000 0.458 63 K N 0.107 120.529 120.400 0.038 0.000 2.097 63 K HA -0.057 4.264 4.320 0.002 0.000 0.205 63 K C 1.772 178.347 176.600 -0.041 0.000 1.050 63 K CA 0.444 56.759 56.287 0.048 0.000 0.938 63 K CB -0.353 32.200 32.500 0.088 0.000 0.718 63 K HN 0.047 nan 8.250 nan 0.000 0.442 64 L N 1.364 122.566 121.223 -0.036 0.000 2.046 64 L HA -0.125 4.217 4.340 0.002 0.000 0.208 64 L C 1.591 178.419 176.870 -0.070 0.000 1.077 64 L CA 1.846 56.642 54.840 -0.073 0.000 0.747 64 L CB -0.332 41.702 42.059 -0.041 0.000 0.896 64 L HN 0.052 nan 8.230 nan 0.000 0.432 65 K N -0.952 119.432 120.400 -0.027 0.000 2.063 65 K HA -0.250 4.071 4.320 0.002 0.000 0.208 65 K C 2.144 178.749 176.600 0.008 0.000 1.048 65 K CA 1.817 58.102 56.287 -0.003 0.000 0.928 65 K CB -0.183 32.325 32.500 0.013 0.000 0.713 65 K HN 0.484 nan 8.250 nan 0.000 0.442 66 Q N 0.449 120.253 119.800 0.008 0.000 2.124 66 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 66 Q C 2.163 178.168 176.000 0.009 0.000 0.977 66 Q CA 1.167 57.009 55.803 0.065 0.000 0.850 66 Q CB 0.069 28.893 28.738 0.143 0.000 0.901 66 Q HN 0.270 nan 8.270 nan 0.000 0.429 67 M N 0.217 119.639 119.600 -0.298 0.000 2.099 67 M HA -0.208 4.273 4.480 0.002 0.000 0.262 67 M C 1.711 178.072 176.300 0.101 0.000 1.067 67 M CA 1.787 56.827 55.300 -0.433 0.000 1.124 67 M CB -0.261 31.975 32.600 -0.606 0.000 1.353 67 M HN 0.253 nan 8.290 nan 0.000 0.410 68 Q N -0.167 119.660 119.800 0.045 0.000 2.124 68 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 68 Q C 1.888 177.977 176.000 0.149 0.000 0.977 68 Q CA 1.939 57.804 55.803 0.102 0.000 0.850 68 Q CB -0.131 28.622 28.738 0.025 0.000 0.901 68 Q HN 0.539 nan 8.270 nan 0.000 0.429 69 E N 0.412 120.683 120.200 0.119 0.000 2.058 69 E HA -0.202 4.149 4.350 0.002 0.000 0.194 69 E C 1.450 178.121 176.600 0.118 0.000 0.997 69 E CA 1.129 57.592 56.400 0.104 0.000 0.801 69 E CB -0.243 29.509 29.700 0.087 0.000 0.746 69 E HN 0.334 nan 8.360 nan 0.000 0.450 70 F N -0.642 119.334 119.950 0.044 0.000 2.095 70 F HA -0.164 4.364 4.527 0.002 0.000 0.298 70 F C 1.399 177.096 175.800 -0.172 0.000 1.104 70 F CA 1.465 59.421 58.000 -0.074 0.000 1.232 70 F CB -0.094 38.850 39.000 -0.094 0.000 0.987 70 F HN 0.045 nan 8.300 nan 0.000 0.475 71 F N 0.241 120.416 119.950 0.375 0.000 2.732 71 F HA 0.259 4.788 4.527 0.002 0.000 0.303 71 F C 1.679 177.629 175.800 0.251 0.000 1.110 71 F CA 0.517 58.715 58.000 0.330 0.000 1.355 71 F CB -0.219 38.945 39.000 0.273 0.000 1.081 71 F HN 0.117 nan 8.300 nan 0.000 0.565 72 G N 1.136 110.098 108.800 0.270 0.000 2.179 72 G HA2 -0.318 3.643 3.960 0.002 0.000 0.257 72 G HA3 -0.318 3.643 3.960 0.002 0.000 0.257 72 G C 0.276 175.333 174.900 0.263 0.000 1.010 72 G CA 0.009 45.246 45.100 0.227 0.000 0.736 72 G HN 0.308 nan 8.290 nan 0.000 0.513 73 L N -0.499 120.829 121.223 0.174 0.000 2.466 73 L HA 0.361 4.702 4.340 0.002 0.000 0.257 73 L C 1.302 178.175 176.870 0.005 0.000 1.189 73 L CA -0.695 54.132 54.840 -0.021 0.000 0.813 73 L CB 0.386 42.410 42.059 -0.057 0.000 1.118 73 L HN -0.075 nan 8.230 nan 0.000 0.471 74 K N 1.197 121.577 120.400 -0.034 0.000 2.436 74 K HA 0.101 4.422 4.320 0.002 0.000 0.282 74 K C -0.893 175.710 176.600 0.006 0.000 1.044 74 K CA -0.118 56.168 56.287 -0.000 0.000 1.028 74 K CB 0.757 33.253 32.500 -0.007 0.000 0.919 74 K HN 0.259 nan 8.250 nan 0.000 0.474 75 V N 4.291 124.214 119.914 0.016 0.000 2.370 75 V HA -0.011 4.110 4.120 0.002 0.000 0.257 75 V C 1.425 177.525 176.094 0.009 0.000 1.064 75 V CA 0.341 62.651 62.300 0.016 0.000 0.975 75 V CB 0.532 32.369 31.823 0.023 0.000 1.067 75 V HN 0.890 nan 8.190 nan 0.000 0.485 76 T N 2.262 116.819 114.554 0.005 0.000 2.954 76 T HA 0.258 4.609 4.350 0.002 0.000 0.252 76 T C 1.459 176.160 174.700 0.002 0.000 0.983 76 T CA 1.131 63.233 62.100 0.004 0.000 0.941 76 T CB 0.049 68.919 68.868 0.004 0.000 1.141 76 T HN 1.260 nan 8.240 nan 0.000 0.500 77 G N 0.878 109.676 108.800 -0.003 0.000 2.153 77 G HA2 0.018 3.979 3.960 0.002 0.000 0.252 77 G HA3 0.018 3.979 3.960 0.002 0.000 0.252 77 G C 0.063 174.959 174.900 -0.008 0.000 0.994 77 G CA 0.846 45.942 45.100 -0.006 0.000 0.698 77 G HN 1.110 nan 8.290 nan 0.000 0.521 78 K N 0.355 120.750 120.400 -0.009 0.000 2.371 78 K HA 0.885 5.206 4.320 0.002 0.000 0.251 78 K C -2.745 173.845 176.600 -0.016 0.000 0.934 78 K CA -1.349 54.933 56.287 -0.007 0.000 0.798 78 K CB 1.940 34.442 32.500 0.002 0.000 1.204 78 K HN 0.144 nan 8.250 nan 0.000 0.427 79 P HA 0.151 nan 4.420 nan 0.000 0.238 79 P C -1.190 176.090 177.300 -0.033 0.000 1.794 79 P CA -0.130 62.944 63.100 -0.043 0.000 1.088 79 P CB -0.826 30.847 31.700 -0.044 0.000 1.923 80 D N 1.183 121.573 120.400 -0.018 0.000 2.384 80 D HA 0.263 4.904 4.640 0.002 0.000 0.244 80 D C 1.576 177.818 176.300 -0.097 0.000 1.251 80 D CA -0.793 53.224 54.000 0.028 0.000 0.961 80 D CB 0.419 41.328 40.800 0.182 0.000 1.116 80 D HN 0.100 nan 8.370 nan 0.000 0.484 81 A N -0.339 122.398 122.820 -0.139 0.000 1.969 81 A HA -0.189 4.132 4.320 0.002 0.000 0.218 81 A C 2.009 179.302 177.584 -0.484 0.000 1.169 81 A CA 1.586 53.457 52.037 -0.277 0.000 0.635 81 A CB -0.823 18.050 19.000 -0.211 0.000 0.810 81 A HN 0.647 nan 8.150 nan 0.000 0.445 82 E N -0.367 119.331 120.200 -0.837 0.000 2.046 82 E HA -0.078 4.273 4.350 0.002 0.000 0.190 82 E C 2.040 178.408 176.600 -0.386 0.000 0.982 82 E CA 1.783 57.764 56.400 -0.698 0.000 0.800 82 E CB -0.638 28.510 29.700 -0.920 0.000 0.756 82 E HN 0.450 nan 8.360 nan 0.000 0.449 83 T N 1.205 115.568 114.554 -0.318 0.000 2.653 83 T HA -0.196 4.155 4.350 0.002 0.000 0.268 83 T C 1.795 176.317 174.700 -0.297 0.000 1.035 83 T CA 1.724 63.664 62.100 -0.266 0.000 1.154 83 T CB -0.364 68.390 68.868 -0.191 0.000 0.862 83 T HN 0.140 nan 8.240 nan 0.000 0.441 84 L N 0.520 121.596 121.223 -0.246 0.000 2.093 84 L HA -0.064 4.277 4.340 0.002 0.000 0.208 84 L C 2.658 179.407 176.870 -0.203 0.000 1.085 84 L CA 1.262 55.975 54.840 -0.212 0.000 0.755 84 L CB -0.509 41.461 42.059 -0.147 0.000 0.904 84 L HN 0.229 nan 8.230 nan 0.000 0.435 85 K N 0.427 120.705 120.400 -0.204 0.000 2.032 85 K HA -0.181 4.141 4.320 0.002 0.000 0.209 85 K C 2.022 178.522 176.600 -0.166 0.000 1.048 85 K CA 1.671 57.865 56.287 -0.156 0.000 0.927 85 K CB -0.061 32.348 32.500 -0.151 0.000 0.712 85 K HN 0.067 nan 8.250 nan 0.000 0.441 86 V N 1.382 121.151 119.914 -0.243 0.000 2.343 86 V HA -0.260 3.862 4.120 0.002 0.000 0.247 86 V C 2.348 178.196 176.094 -0.409 0.000 1.051 86 V CA 1.919 64.018 62.300 -0.335 0.000 1.036 86 V CB -0.355 31.171 31.823 -0.494 0.000 0.654 86 V HN 0.418 nan 8.190 nan 0.000 0.451 87 M N -0.822 118.478 119.600 -0.501 0.000 2.374 87 M HA -0.139 4.342 4.480 0.002 0.000 0.264 87 M C 1.867 178.113 176.300 -0.091 0.000 1.067 87 M CA 1.509 56.445 55.300 -0.606 0.000 1.103 87 M CB -0.272 31.922 32.600 -0.676 0.000 1.402 87 M HN 0.216 nan 8.290 nan 0.000 0.444 88 K N -0.124 120.227 120.400 -0.081 0.000 2.444 88 K HA 0.059 4.380 4.320 0.002 0.000 0.193 88 K C 0.038 176.654 176.600 0.026 0.000 1.024 88 K CA 0.111 56.400 56.287 0.003 0.000 1.077 88 K CB 0.171 32.660 32.500 -0.019 0.000 0.833 88 K HN 0.423 nan 8.250 nan 0.000 0.517 89 Q N 2.288 122.096 119.800 0.013 0.000 2.304 89 Q HA 0.105 4.447 4.340 0.002 0.000 0.260 89 Q C -2.281 173.751 176.000 0.054 0.000 0.965 89 Q CA -2.076 53.753 55.803 0.044 0.000 0.898 89 Q CB 0.444 29.206 28.738 0.040 0.000 1.196 89 Q HN 0.040 nan 8.270 nan 0.000 0.402 90 P HA -0.050 nan 4.420 nan 0.000 0.265 90 P C -0.914 176.367 177.300 -0.033 0.000 1.193 90 P CA 0.343 63.412 63.100 -0.051 0.000 0.765 90 P CB 0.672 32.277 31.700 -0.157 0.000 0.823 91 R N 1.586 122.033 120.500 -0.088 0.000 2.756 91 R HA 0.526 4.867 4.340 0.002 0.000 0.273 91 R C -1.243 174.993 176.300 -0.106 0.000 1.030 91 R CA -0.935 55.107 56.100 -0.097 0.000 0.887 91 R CB -0.224 29.984 30.300 -0.153 0.000 1.274 91 R HN 0.418 nan 8.270 nan 0.000 0.461 92 C N 1.116 120.336 119.300 -0.134 0.000 2.637 92 C HA 0.528 4.989 4.460 0.002 0.000 0.418 92 C C 1.934 176.984 174.990 0.100 0.000 1.319 92 C CA 0.696 59.715 59.018 0.001 0.000 1.949 92 C CB 0.008 27.820 27.740 0.119 0.000 2.639 92 C HN 0.920 nan 8.230 nan 0.000 0.594 93 G N 4.218 113.151 108.800 0.221 0.000 2.679 93 G HA2 0.096 4.057 3.960 0.002 0.000 0.212 93 G HA3 0.096 4.057 3.960 0.002 0.000 0.212 93 G C 0.507 175.541 174.900 0.223 0.000 1.137 93 G CA 0.368 45.664 45.100 0.325 0.000 0.787 93 G HN 0.705 nan 8.290 nan 0.000 0.534 94 V N 2.048 122.021 119.914 0.098 0.000 2.614 94 V HA 0.187 4.308 4.120 0.002 0.000 0.291 94 V C -1.722 174.385 176.094 0.022 0.000 1.049 94 V CA -1.583 60.639 62.300 -0.131 0.000 1.038 94 V CB 1.528 33.017 31.823 -0.557 0.000 0.980 94 V HN 0.044 nan 8.190 nan 0.000 0.481 95 P HA 0.100 nan 4.420 nan 0.000 0.269 95 P C 0.039 177.218 177.300 -0.202 0.000 1.217 95 P CA -0.070 62.987 63.100 -0.071 0.000 0.783 95 P CB 0.577 32.179 31.700 -0.164 0.000 0.898 96 D N -0.589 119.569 120.400 -0.403 0.000 2.333 96 D HA 0.009 4.651 4.640 0.002 0.000 0.208 96 D C 0.648 176.737 176.300 -0.351 0.000 0.984 96 D CA 0.731 54.435 54.000 -0.494 0.000 0.873 96 D CB 0.071 40.225 40.800 -1.077 0.000 0.935 96 D HN 0.205 nan 8.370 nan 0.000 0.521 97 V N -2.155 117.548 119.914 -0.352 0.000 2.919 97 V HA 0.846 4.968 4.120 0.002 0.000 0.316 97 V C 0.298 176.322 176.094 -0.118 0.000 1.077 97 V CA -1.256 60.953 62.300 -0.152 0.000 0.977 97 V CB 1.532 33.299 31.823 -0.093 0.000 1.039 97 V HN 0.008 nan 8.190 nan 0.000 0.441 108 R N -0.513 119.852 120.500 -0.224 0.000 2.644 108 R HA 0.338 4.680 4.340 0.002 0.000 0.257 108 R C -1.818 174.433 176.300 -0.083 0.000 1.082 108 R CA -0.423 55.574 56.100 -0.172 0.000 0.927 108 R CB 0.701 30.844 30.300 -0.261 0.000 1.258 108 R HN 0.089 nan 8.270 nan 0.000 0.459 109 W N 4.321 125.778 121.300 0.263 0.000 2.210 109 W HA 0.044 4.705 4.660 0.002 0.000 0.330 109 W C 1.820 178.437 176.519 0.163 0.000 1.334 109 W CA 0.149 57.607 57.345 0.189 0.000 1.227 109 W CB 0.664 30.222 29.460 0.163 0.000 1.178 109 W HN 0.649 nan 8.180 nan 0.000 0.560 110 E N 1.683 122.080 120.200 0.327 0.000 2.047 110 E HA -0.210 4.142 4.350 0.002 0.000 0.191 110 E C 0.308 177.026 176.600 0.198 0.000 0.987 110 E CA 1.070 57.590 56.400 0.200 0.000 0.799 110 E CB 0.018 29.805 29.700 0.144 0.000 0.752 110 E HN 0.405 nan 8.360 nan 0.000 0.449 111 Q N 0.551 120.474 119.800 0.206 0.000 2.312 111 Q HA 0.104 4.445 4.340 0.002 0.000 0.236 111 Q C 1.020 177.055 176.000 0.058 0.000 0.965 111 Q CA 0.725 56.602 55.803 0.122 0.000 0.894 111 Q CB 1.545 30.340 28.738 0.094 0.000 1.225 111 Q HN 0.348 nan 8.270 nan 0.000 0.478 112 T N -3.243 111.261 114.554 -0.083 0.000 3.022 112 T HA 0.108 4.460 4.350 0.002 0.000 0.250 112 T C 0.042 174.405 174.700 -0.562 0.000 1.060 112 T CA 0.145 62.059 62.100 -0.310 0.000 1.013 112 T CB -0.033 68.634 68.868 -0.334 0.000 0.982 112 T HN 0.455 nan 8.240 nan 0.000 0.508 113 H N 0.804 119.744 119.070 -0.217 0.000 2.597 113 H HA 0.694 5.252 4.556 0.002 0.000 0.303 113 H C -0.633 174.521 175.328 -0.290 0.000 1.057 113 H CA -0.615 55.274 56.048 -0.265 0.000 1.261 113 H CB 0.796 30.462 29.762 -0.161 0.000 1.397 113 H HN 0.166 nan 8.280 nan 0.000 0.461 114 L N 2.173 123.203 121.223 -0.321 0.000 2.323 114 L HA 0.574 4.915 4.340 0.002 0.000 0.265 114 L C 0.194 176.972 176.870 -0.154 0.000 1.012 114 L CA -0.915 53.732 54.840 -0.322 0.000 0.820 114 L CB 2.304 44.074 42.059 -0.483 0.000 1.334 114 L HN 0.650 nan 8.230 nan 0.000 0.427 115 T N -1.791 112.684 114.554 -0.132 0.000 2.940 115 T HA 0.718 5.069 4.350 0.002 0.000 0.288 115 T C -0.893 173.820 174.700 0.022 0.000 1.033 115 T CA -0.634 61.425 62.100 -0.069 0.000 1.033 115 T CB 1.726 70.538 68.868 -0.093 0.000 1.079 115 T HN 0.520 nan 8.240 nan 0.000 0.496 116 Y N -0.660 119.569 120.300 -0.119 0.000 2.588 116 Y HA 0.834 5.385 4.550 0.002 0.000 0.343 116 Y C -0.786 175.121 175.900 0.012 0.000 1.065 116 Y CA -1.546 56.527 58.100 -0.044 0.000 1.038 116 Y CB 1.783 40.204 38.460 -0.064 0.000 1.297 116 Y HN 0.998 nan 8.280 nan 0.000 0.467 117 R N 3.035 123.628 120.500 0.155 0.000 2.564 117 R HA 0.614 4.956 4.340 0.002 0.000 0.284 117 R C -2.057 174.357 176.300 0.190 0.000 1.031 117 R CA -0.697 55.446 56.100 0.071 0.000 0.904 117 R CB 1.517 31.844 30.300 0.045 0.000 1.199 117 R HN 0.935 nan 8.270 nan 0.000 0.443 118 I N 5.055 125.714 120.570 0.149 0.000 2.291 118 I HA 0.092 4.263 4.170 0.002 0.000 0.292 118 I C 0.929 177.060 176.117 0.022 0.000 1.064 118 I CA -0.110 61.221 61.300 0.051 0.000 1.269 118 I CB 1.528 39.468 38.000 -0.100 0.000 1.418 118 I HN 0.762 nan 8.210 nan 0.000 0.485 119 E N 4.630 124.872 120.200 0.070 0.000 2.107 119 E HA -0.111 4.240 4.350 0.002 0.000 0.191 119 E C 0.340 177.015 176.600 0.124 0.000 0.982 119 E CA 0.838 57.300 56.400 0.104 0.000 0.809 119 E CB 0.099 29.870 29.700 0.119 0.000 0.756 119 E HN 0.743 nan 8.360 nan 0.000 0.459 120 N N -1.087 117.680 118.700 0.111 0.000 2.972 120 N HA 0.129 4.870 4.740 0.002 0.000 0.262 120 N C -1.615 173.935 175.510 0.068 0.000 1.478 120 N CA -0.590 52.567 53.050 0.179 0.000 0.841 120 N CB 0.805 39.410 38.487 0.198 0.000 1.512 120 N HN -0.168 nan 8.380 nan 0.000 0.548 121 Y N -0.785 119.547 120.300 0.053 0.000 2.442 121 Y HA 0.377 4.928 4.550 0.002 0.000 0.344 121 Y C 0.560 176.198 175.900 -0.436 0.000 0.976 121 Y CA -0.683 57.302 58.100 -0.193 0.000 1.040 121 Y CB 2.207 40.602 38.460 -0.110 0.000 1.228 121 Y HN 0.591 nan 8.280 nan 0.000 0.451 122 T N 5.103 119.127 114.554 -0.884 0.000 2.901 122 T HA 0.111 4.463 4.350 0.002 0.000 0.301 122 T C -1.445 173.118 174.700 -0.227 0.000 1.012 122 T CA -1.456 60.283 62.100 -0.601 0.000 1.135 122 T CB 0.638 69.026 68.868 -0.800 0.000 0.936 122 T HN 0.500 nan 8.240 nan 0.000 0.539 123 P HA 0.029 nan 4.420 nan 0.000 0.234 123 P C 0.499 177.772 177.300 -0.046 0.000 1.167 123 P CA 0.486 63.553 63.100 -0.056 0.000 0.763 123 P CB 0.248 31.931 31.700 -0.029 0.000 0.835 124 D N -0.078 120.298 120.400 -0.039 0.000 2.218 124 D HA -0.010 4.632 4.640 0.002 0.000 0.204 124 D C 0.982 177.276 176.300 -0.009 0.000 0.976 124 D CA 1.010 55.009 54.000 -0.003 0.000 0.853 124 D CB -0.003 40.840 40.800 0.073 0.000 0.939 124 D HN 0.281 nan 8.370 nan 0.000 0.481 125 L N -0.530 120.676 121.223 -0.028 0.000 2.376 125 L HA 0.398 4.740 4.340 0.002 0.000 0.258 125 L C -2.406 174.447 176.870 -0.028 0.000 1.013 125 L CA -2.266 52.565 54.840 -0.016 0.000 0.822 125 L CB 2.441 44.501 42.059 0.002 0.000 1.388 125 L HN -0.345 nan 8.230 nan 0.000 0.413 126 P HA 0.130 nan 4.420 nan 0.000 0.267 126 P C 0.134 177.416 177.300 -0.031 0.000 1.200 126 P CA -0.134 62.944 63.100 -0.037 0.000 0.772 126 P CB 0.583 32.265 31.700 -0.029 0.000 0.855 127 R N 2.090 122.528 120.500 -0.102 0.000 2.105 127 R HA -0.168 4.173 4.340 0.002 0.000 0.239 127 R C 1.996 178.293 176.300 -0.006 0.000 1.135 127 R CA 1.830 57.822 56.100 -0.180 0.000 0.967 127 R CB -0.858 29.108 30.300 -0.555 0.000 0.861 127 R HN 0.538 nan 8.270 nan 0.000 0.442 128 A N 1.309 124.118 122.820 -0.018 0.000 1.933 128 A HA -0.187 4.135 4.320 0.002 0.000 0.218 128 A C 1.621 179.258 177.584 0.089 0.000 1.175 128 A CA 1.609 53.666 52.037 0.033 0.000 0.628 128 A CB -0.283 18.712 19.000 -0.009 0.000 0.814 128 A HN 0.238 nan 8.150 nan 0.000 0.444 129 D N -0.373 120.071 120.400 0.074 0.000 2.183 129 D HA -0.062 4.579 4.640 0.002 0.000 0.203 129 D C 2.031 178.414 176.300 0.139 0.000 0.969 129 D CA 1.272 55.338 54.000 0.109 0.000 0.842 129 D CB -0.015 40.826 40.800 0.068 0.000 0.957 129 D HN 0.270 nan 8.370 nan 0.000 0.484 130 V N 1.868 121.869 119.914 0.144 0.000 2.307 130 V HA -0.210 3.911 4.120 0.002 0.000 0.245 130 V C 1.994 178.207 176.094 0.198 0.000 1.045 130 V CA 1.639 64.031 62.300 0.153 0.000 1.024 130 V CB -0.387 31.572 31.823 0.227 0.000 0.651 130 V HN 0.026 nan 8.190 nan 0.000 0.449 131 D N -1.036 119.540 120.400 0.292 0.000 2.123 131 D HA -0.200 4.441 4.640 0.002 0.000 0.196 131 D C 2.073 178.526 176.300 0.254 0.000 0.992 131 D CA 1.650 55.827 54.000 0.296 0.000 0.833 131 D CB -0.405 40.568 40.800 0.289 0.000 0.954 131 D HN 0.585 nan 8.370 nan 0.000 0.455 132 H N 0.266 119.402 119.070 0.109 0.000 2.357 132 H HA -0.022 4.536 4.556 0.002 0.000 0.301 132 H C 1.900 177.251 175.328 0.037 0.000 1.082 132 H CA 1.363 57.450 56.048 0.064 0.000 1.342 132 H CB 0.279 30.057 29.762 0.027 0.000 1.389 132 H HN 0.076 nan 8.280 nan 0.000 0.511 133 A N 1.515 124.343 122.820 0.014 0.000 1.902 133 A HA -0.135 4.187 4.320 0.002 0.000 0.217 133 A C 2.455 180.080 177.584 0.068 0.000 1.181 133 A CA 1.404 53.435 52.037 -0.010 0.000 0.623 133 A CB -0.440 18.595 19.000 0.059 0.000 0.818 133 A HN 0.386 nan 8.150 nan 0.000 0.443 134 I N -0.316 120.270 120.570 0.027 0.000 2.277 134 I HA -0.154 4.017 4.170 0.002 0.000 0.243 134 I C 2.530 178.657 176.117 0.018 0.000 1.094 134 I CA 1.487 62.764 61.300 -0.039 0.000 1.393 134 I CB -1.318 36.694 38.000 0.020 0.000 1.078 134 I HN 0.543 nan 8.210 nan 0.000 0.417 135 E N 2.005 122.292 120.200 0.145 0.000 2.070 135 E HA -0.319 4.033 4.350 0.002 0.000 0.197 135 E C 2.170 178.836 176.600 0.109 0.000 1.004 135 E CA 1.962 58.488 56.400 0.210 0.000 0.805 135 E CB -0.093 29.738 29.700 0.218 0.000 0.744 135 E HN 0.372 nan 8.360 nan 0.000 0.451 136 K N -0.146 120.231 120.400 -0.039 0.000 2.147 136 K HA -0.101 4.220 4.320 0.002 0.000 0.205 136 K C 2.068 178.739 176.600 0.119 0.000 1.049 136 K CA 1.122 57.359 56.287 -0.083 0.000 0.936 136 K CB -0.170 32.040 32.500 -0.485 0.000 0.722 136 K HN 0.182 nan 8.250 nan 0.000 0.446 137 A N 0.409 123.305 122.820 0.126 0.000 1.873 137 A HA -0.115 4.207 4.320 0.002 0.000 0.215 137 A C 1.871 179.358 177.584 -0.162 0.000 1.186 137 A CA 1.223 53.207 52.037 -0.088 0.000 0.616 137 A CB -0.782 18.074 19.000 -0.239 0.000 0.823 137 A HN 0.322 nan 8.150 nan 0.000 0.442 138 F N 0.009 119.868 119.950 -0.153 0.000 2.161 138 F HA -0.190 4.338 4.527 0.002 0.000 0.300 138 F C 2.689 178.487 175.800 -0.003 0.000 1.089 138 F CA 1.686 59.512 58.000 -0.289 0.000 1.282 138 F CB -0.344 38.299 39.000 -0.594 0.000 1.010 138 F HN 0.225 nan 8.300 nan 0.000 0.485 139 Q N 0.526 120.449 119.800 0.205 0.000 2.124 139 Q HA -0.171 4.171 4.340 0.002 0.000 0.202 139 Q C 2.391 178.442 176.000 0.087 0.000 0.977 139 Q CA 1.315 57.220 55.803 0.169 0.000 0.850 139 Q CB -0.543 28.259 28.738 0.107 0.000 0.901 139 Q HN 0.442 nan 8.270 nan 0.000 0.429 140 L N -1.466 119.726 121.223 -0.051 0.000 2.042 140 L HA -0.223 4.119 4.340 0.002 0.000 0.210 140 L C 2.199 178.955 176.870 -0.191 0.000 1.076 140 L CA 1.581 56.283 54.840 -0.231 0.000 0.749 140 L CB -0.591 41.156 42.059 -0.520 0.000 0.893 140 L HN 0.321 nan 8.230 nan 0.000 0.432 141 W N -0.430 120.918 121.300 0.081 0.000 2.453 141 W HA -0.117 4.544 4.660 0.002 0.000 0.289 141 W C 2.961 179.586 176.519 0.176 0.000 1.215 141 W CA 0.743 58.161 57.345 0.120 0.000 1.297 141 W CB -0.357 29.178 29.460 0.126 0.000 1.113 141 W HN 0.165 nan 8.180 nan 0.000 0.551 142 S N 0.116 116.088 115.700 0.455 0.000 2.453 142 S HA -0.149 4.323 4.470 0.002 0.000 0.231 142 S C 1.542 176.248 174.600 0.177 0.000 1.005 142 S CA 1.111 59.498 58.200 0.312 0.000 0.949 142 S CB -0.597 62.819 63.200 0.359 0.000 0.774 142 S HN 0.179 nan 8.310 nan 0.000 0.510 143 N N 1.927 120.714 118.700 0.146 0.000 2.223 143 N HA -0.051 4.691 4.740 0.002 0.000 0.185 143 N C 1.603 177.164 175.510 0.086 0.000 1.016 143 N CA 1.618 54.721 53.050 0.088 0.000 0.863 143 N CB -0.323 38.191 38.487 0.046 0.000 0.983 143 N HN 0.670 nan 8.380 nan 0.000 0.429 144 V N -3.049 116.934 119.914 0.116 0.000 3.427 144 V HA 0.357 4.478 4.120 0.002 0.000 0.305 144 V C 0.482 176.657 176.094 0.135 0.000 1.412 144 V CA 0.184 62.553 62.300 0.115 0.000 1.086 144 V CB -0.196 31.698 31.823 0.118 0.000 0.964 144 V HN 0.207 nan 8.190 nan 0.000 0.439 145 T N -3.565 111.070 114.554 0.135 0.000 2.804 145 T HA 0.618 4.970 4.350 0.002 0.000 0.290 145 T C -2.698 172.034 174.700 0.053 0.000 1.099 145 T CA -1.091 61.080 62.100 0.118 0.000 1.011 145 T CB 1.589 70.546 68.868 0.148 0.000 1.291 145 T HN 0.002 nan 8.240 nan 0.000 0.523 146 P HA 0.277 nan 4.420 nan 0.000 0.249 146 P C 0.229 177.421 177.300 -0.180 0.000 1.229 146 P CA -0.187 62.881 63.100 -0.054 0.000 0.788 146 P CB -0.164 31.513 31.700 -0.038 0.000 1.072 147 L N 0.697 121.795 121.223 -0.208 0.000 2.490 147 L HA 0.146 4.487 4.340 0.002 0.000 0.274 147 L C 0.999 177.584 176.870 -0.475 0.000 1.201 147 L CA 0.515 55.087 54.840 -0.446 0.000 0.869 147 L CB -0.052 41.725 42.059 -0.471 0.000 1.123 147 L HN 0.059 nan 8.230 nan 0.000 0.484 148 T N -0.795 113.342 114.554 -0.696 0.000 2.916 148 T HA 0.723 5.074 4.350 0.002 0.000 0.292 148 T C -0.766 173.479 174.700 -0.759 0.000 1.055 148 T CA -0.728 61.087 62.100 -0.475 0.000 1.009 148 T CB 1.744 70.527 68.868 -0.141 0.000 1.118 148 T HN 0.157 nan 8.240 nan 0.000 0.497 149 F N 0.195 120.106 119.950 -0.065 0.000 2.561 149 F HA 0.599 5.128 4.527 0.002 0.000 0.313 149 F C 0.162 175.924 175.800 -0.063 0.000 1.126 149 F CA -0.660 57.247 58.000 -0.154 0.000 0.918 149 F CB 2.810 41.573 39.000 -0.395 0.000 1.199 149 F HN 0.636 nan 8.300 nan 0.000 0.444 150 T N 2.690 117.281 114.554 0.061 0.000 2.812 150 T HA 0.277 4.628 4.350 0.002 0.000 0.282 150 T C -0.542 173.983 174.700 -0.292 0.000 0.990 150 T CA -0.901 61.170 62.100 -0.049 0.000 0.960 150 T CB 1.416 70.243 68.868 -0.068 0.000 0.948 150 T HN 0.449 nan 8.240 nan 0.000 0.438 151 K N 2.859 123.004 120.400 -0.424 0.000 2.322 151 K HA 0.485 4.807 4.320 0.002 0.000 0.283 151 K C -0.858 175.511 176.600 -0.384 0.000 1.042 151 K CA -0.343 55.465 56.287 -0.797 0.000 0.958 151 K CB 0.488 32.666 32.500 -0.536 0.000 0.984 151 K HN 0.315 nan 8.250 nan 0.000 0.473 152 V N 3.238 122.934 119.914 -0.363 0.000 2.628 152 V HA 0.158 4.279 4.120 0.002 0.000 0.306 152 V C 0.105 176.134 176.094 -0.108 0.000 1.045 152 V CA -0.391 61.805 62.300 -0.174 0.000 0.905 152 V CB 2.107 33.847 31.823 -0.138 0.000 0.997 152 V HN 0.998 nan 8.190 nan 0.000 0.436 153 S N 2.641 118.311 115.700 -0.049 0.000 2.539 153 S HA 0.332 4.804 4.470 0.002 0.000 0.221 153 S C 0.087 174.697 174.600 0.016 0.000 0.987 153 S CA -0.247 57.952 58.200 -0.001 0.000 0.929 153 S CB 0.271 63.476 63.200 0.009 0.000 0.832 153 S HN 0.764 nan 8.310 nan 0.000 0.492 154 E N 0.069 120.271 120.200 0.004 0.000 2.416 154 E HA 0.544 4.896 4.350 0.002 0.000 0.280 154 E C -0.129 176.476 176.600 0.008 0.000 1.055 154 E CA 0.396 56.805 56.400 0.015 0.000 0.825 154 E CB 0.853 30.562 29.700 0.014 0.000 1.312 154 E HN 0.313 nan 8.360 nan 0.000 0.452 155 G N 1.410 110.220 108.800 0.017 0.000 2.698 155 G HA2 -0.061 3.900 3.960 0.002 0.000 0.225 155 G HA3 -0.061 3.900 3.960 0.002 0.000 0.225 155 G C -1.282 173.632 174.900 0.023 0.000 1.345 155 G CA -0.365 44.744 45.100 0.015 0.000 0.871 155 G HN 0.466 nan 8.290 nan 0.000 0.540 156 Q N 0.136 119.950 119.800 0.023 0.000 2.347 156 Q HA 0.659 5.000 4.340 0.002 0.000 0.262 156 Q C 0.542 176.560 176.000 0.030 0.000 0.980 156 Q CA 0.226 56.050 55.803 0.036 0.000 0.867 156 Q CB 1.415 30.176 28.738 0.038 0.000 1.242 156 Q HN 1.258 nan 8.270 nan 0.000 0.453 157 A N 2.466 125.309 122.820 0.038 0.000 2.248 157 A HA 0.359 4.680 4.320 0.002 0.000 0.316 157 A C 0.598 178.205 177.584 0.038 0.000 1.101 157 A CA -0.473 51.577 52.037 0.021 0.000 0.875 157 A CB 0.577 19.591 19.000 0.024 0.000 1.207 157 A HN 0.627 nan 8.150 nan 0.000 0.504 158 D N -0.294 120.085 120.400 -0.034 0.000 2.104 158 D HA -0.072 4.570 4.640 0.002 0.000 0.194 158 D C 0.190 176.537 176.300 0.079 0.000 0.994 158 D CA 1.776 55.715 54.000 -0.102 0.000 0.830 158 D CB -0.051 40.395 40.800 -0.590 0.000 0.959 158 D HN 0.455 nan 8.370 nan 0.000 0.452 159 I N 1.602 122.234 120.570 0.104 0.000 2.420 159 I HA 0.123 4.294 4.170 0.002 0.000 0.282 159 I C -0.336 175.929 176.117 0.246 0.000 1.019 159 I CA -0.400 61.038 61.300 0.231 0.000 1.130 159 I CB 1.434 39.611 38.000 0.295 0.000 1.262 159 I HN -0.290 nan 8.210 nan 0.000 0.454 160 M N 7.136 126.866 119.600 0.217 0.000 2.157 160 M HA 0.498 4.979 4.480 0.002 0.000 0.354 160 M C -0.432 176.003 176.300 0.225 0.000 1.170 160 M CA -0.296 55.128 55.300 0.207 0.000 1.060 160 M CB 1.353 34.058 32.600 0.174 0.000 1.615 160 M HN 0.390 nan 8.290 nan 0.000 0.460 161 I N 2.771 123.472 120.570 0.218 0.000 2.377 161 I HA 0.445 4.616 4.170 0.002 0.000 0.293 161 I C 0.138 176.335 176.117 0.132 0.000 0.987 161 I CA -0.213 61.199 61.300 0.186 0.000 1.185 161 I CB 1.732 39.843 38.000 0.185 0.000 1.341 161 I HN 0.777 nan 8.210 nan 0.000 0.455 162 S N 4.780 120.549 115.700 0.114 0.000 2.607 162 S HA 0.694 5.166 4.470 0.002 0.000 0.273 162 S C -1.097 173.450 174.600 -0.088 0.000 1.148 162 S CA -0.829 57.421 58.200 0.084 0.000 0.833 162 S CB 1.677 64.960 63.200 0.139 0.000 1.130 162 S HN 0.261 nan 8.310 nan 0.000 0.470 163 F N 1.082 121.096 119.950 0.106 0.000 2.444 163 F HA 0.707 5.235 4.527 0.002 0.000 0.342 163 F C 0.145 175.982 175.800 0.061 0.000 1.121 163 F CA -0.613 57.445 58.000 0.097 0.000 0.997 163 F CB 2.123 41.145 39.000 0.037 0.000 1.130 163 F HN 0.693 nan 8.300 nan 0.000 0.454 164 V N 0.741 120.755 119.914 0.167 0.000 3.114 164 V HA 0.735 4.856 4.120 0.002 0.000 0.308 164 V C -0.888 175.250 176.094 0.074 0.000 1.168 164 V CA -1.327 61.005 62.300 0.053 0.000 1.015 164 V CB 2.356 34.072 31.823 -0.178 0.000 1.050 164 V HN 0.729 nan 8.190 nan 0.000 0.433 165 R N 1.095 121.647 120.500 0.087 0.000 2.711 165 R HA 0.738 5.080 4.340 0.002 0.000 0.284 165 R C 0.919 177.318 176.300 0.165 0.000 0.968 165 R CA -0.032 56.141 56.100 0.123 0.000 0.924 165 R CB 1.702 32.063 30.300 0.101 0.000 1.162 165 R HN 1.607 nan 8.270 nan 0.000 0.465 166 G N 2.450 111.375 108.800 0.208 0.000 2.684 166 G HA2 -0.395 3.567 3.960 0.002 0.000 0.332 166 G HA3 -0.395 3.567 3.960 0.002 0.000 0.332 166 G C -0.484 174.596 174.900 0.301 0.000 1.306 166 G CA 0.602 45.832 45.100 0.217 0.000 1.002 166 G HN 0.682 nan 8.290 nan 0.000 0.545 167 D N 1.638 122.164 120.400 0.209 0.000 2.417 167 D HA 0.453 5.094 4.640 0.002 0.000 0.250 167 D C 1.106 177.542 176.300 0.228 0.000 1.166 167 D CA 0.814 54.916 54.000 0.171 0.000 0.881 167 D CB 0.247 41.092 40.800 0.075 0.000 1.164 167 D HN 0.654 nan 8.370 nan 0.000 0.467 168 H N 1.413 120.485 119.070 0.002 0.000 3.124 168 H HA 0.326 4.883 4.556 0.002 0.000 0.250 168 H C 0.529 175.842 175.328 -0.024 0.000 1.184 168 H CA 0.144 56.185 56.048 -0.013 0.000 1.013 168 H CB -0.507 29.234 29.762 -0.035 0.000 1.891 168 H HN 0.435 nan 8.280 nan 0.000 0.687 169 R N 1.250 121.625 120.500 -0.209 0.000 3.591 169 R HA -0.149 4.193 4.340 0.002 0.000 0.323 169 R C -0.058 176.140 176.300 -0.169 0.000 1.141 169 R CA 1.391 57.408 56.100 -0.138 0.000 0.834 169 R CB -3.358 nan 30.300 nan 0.000 1.453 169 R HN 0.685 nan 8.270 nan 0.000 0.479 170 D N -2.073 118.170 120.400 -0.262 0.000 2.594 170 D HA 0.198 4.839 4.640 0.002 0.000 0.256 170 D C 0.531 176.751 176.300 -0.133 0.000 1.393 170 D CA 0.199 54.101 54.000 -0.164 0.000 0.797 170 D CB 0.090 40.863 40.800 -0.045 0.000 1.110 170 D HN 0.401 nan 8.370 nan 0.000 0.495 171 N N -0.611 117.998 118.700 -0.151 0.000 2.965 171 N HA -0.145 4.596 4.740 0.002 0.000 0.232 171 N C -0.899 174.536 175.510 -0.125 0.000 0.913 171 N CA 1.252 54.233 53.050 -0.114 0.000 0.981 171 N CB -1.474 36.961 38.487 -0.086 0.000 1.077 171 N HN 0.266 nan 8.380 nan 0.000 0.589 172 S N 0.860 116.461 115.700 -0.165 0.000 2.252 172 S HA 0.382 4.853 4.470 0.002 0.000 0.187 172 S C -2.604 171.960 174.600 -0.059 0.000 1.587 172 S CA -0.869 57.240 58.200 -0.151 0.000 1.215 172 S CB 2.616 65.611 63.200 -0.341 0.000 1.085 172 S HN 0.037 nan 8.310 nan 0.000 0.466 173 P HA 0.315 nan 4.420 nan 0.000 0.275 173 P C -0.373 176.977 177.300 0.084 0.000 1.228 173 P CA -0.440 62.709 63.100 0.081 0.000 0.786 173 P CB 0.371 32.111 31.700 0.067 0.000 0.927 174 F N 1.607 121.702 119.950 0.242 0.000 2.373 174 F HA 0.172 4.700 4.527 0.002 0.000 0.302 174 F C 1.609 177.447 175.800 0.064 0.000 1.247 174 F CA 0.401 58.457 58.000 0.093 0.000 1.169 174 F CB 0.065 39.055 39.000 -0.017 0.000 1.309 174 F HN 0.347 nan 8.300 nan 0.000 0.537 175 D N -1.381 119.180 120.400 0.268 0.000 2.636 175 D HA 0.363 5.004 4.640 0.002 0.000 0.270 175 D C 0.487 176.833 176.300 0.077 0.000 1.430 175 D CA 0.314 54.397 54.000 0.138 0.000 0.796 175 D CB 0.009 40.881 40.800 0.121 0.000 1.117 175 D HN 0.788 nan 8.370 nan 0.000 0.480 176 G N 0.981 109.819 108.800 0.064 0.000 2.760 176 G HA2 -0.165 3.797 3.960 0.002 0.000 0.246 176 G HA3 -0.165 3.797 3.960 0.002 0.000 0.246 176 G C -2.744 172.135 174.900 -0.034 0.000 1.359 176 G CA -0.857 44.252 45.100 0.015 0.000 0.861 176 G HN 0.199 nan 8.290 nan 0.000 0.541 177 P HA 0.416 nan 4.420 nan 0.000 0.265 177 P C 1.012 178.263 177.300 -0.081 0.000 1.187 177 P CA 2.118 65.166 63.100 -0.087 0.000 0.766 177 P CB 0.512 32.172 31.700 -0.066 0.000 0.820 178 G N 1.569 110.292 108.800 -0.128 0.000 2.693 178 G HA2 0.207 4.168 3.960 0.002 0.000 0.226 178 G HA3 0.207 4.168 3.960 0.002 0.000 0.226 178 G C 0.437 175.262 174.900 -0.124 0.000 1.354 178 G CA 0.079 45.106 45.100 -0.122 0.000 0.873 178 G HN 0.972 nan 8.290 nan 0.000 0.562 179 G N -0.136 108.625 108.800 -0.066 0.000 2.629 179 G HA2 -0.339 3.623 3.960 0.002 0.000 0.313 179 G HA3 -0.339 3.623 3.960 0.002 0.000 0.313 179 G C 0.581 175.465 174.900 -0.027 0.000 1.217 179 G CA 1.303 46.402 45.100 -0.001 0.000 0.994 179 G HN 2.114 nan 8.290 nan 0.000 0.549 180 N N 1.052 119.785 118.700 0.055 0.000 2.434 180 N HA 0.300 5.042 4.740 0.002 0.000 0.268 180 N C 1.615 177.074 175.510 -0.084 0.000 1.256 180 N CA -0.120 52.988 53.050 0.096 0.000 0.914 180 N CB 0.091 38.756 38.487 0.298 0.000 1.088 180 N HN 0.461 nan 8.380 nan 0.000 0.478 181 L N 2.794 123.922 121.223 -0.158 0.000 2.408 181 L HA 0.391 4.732 4.340 0.002 0.000 0.215 181 L C 0.572 177.308 176.870 -0.224 0.000 1.081 181 L CA -0.013 54.665 54.840 -0.269 0.000 0.840 181 L CB -0.004 41.883 42.059 -0.285 0.000 1.002 181 L HN 0.573 nan 8.230 nan 0.000 0.468 182 A N -0.836 121.904 122.820 -0.134 0.000 2.569 182 A HA 0.566 4.887 4.320 0.002 0.000 0.292 182 A C -1.446 176.187 177.584 0.082 0.000 1.032 182 A CA -0.655 51.303 52.037 -0.131 0.000 0.669 182 A CB 0.825 19.711 19.000 -0.190 0.000 1.290 182 A HN 0.305 nan 8.150 nan 0.000 0.422 183 H N -0.899 118.247 119.070 0.127 0.000 2.990 183 H HA 0.907 5.464 4.556 0.002 0.000 0.343 183 H C -0.632 174.500 175.328 -0.327 0.000 1.270 183 H CA -0.742 55.231 56.048 -0.124 0.000 1.118 183 H CB 1.726 31.361 29.762 -0.211 0.000 1.861 183 H HN 1.784 nan 8.280 nan 0.000 0.544 184 A N 1.099 123.751 122.820 -0.281 0.000 2.606 184 A HA 0.582 4.903 4.320 0.002 0.000 0.293 184 A C -2.003 175.245 177.584 -0.560 0.000 1.082 184 A CA -0.780 51.058 52.037 -0.331 0.000 0.685 184 A CB 1.546 20.498 19.000 -0.080 0.000 1.284 184 A HN 0.426 nan 8.150 nan 0.000 0.408 185 F N 1.377 121.237 119.950 -0.150 0.000 2.422 185 F HA 0.428 4.956 4.527 0.002 0.000 0.333 185 F C 1.062 176.812 175.800 -0.084 0.000 1.095 185 F CA -0.357 57.553 58.000 -0.150 0.000 1.038 185 F CB 1.327 40.237 39.000 -0.150 0.000 1.156 185 F HN 0.483 nan 8.300 nan 0.000 0.483 186 Q N 2.525 122.347 119.800 0.037 0.000 2.479 186 Q HA 0.107 4.448 4.340 0.002 0.000 0.267 186 Q C -2.239 173.684 176.000 -0.128 0.000 1.071 186 Q CA -1.434 54.342 55.803 -0.045 0.000 0.935 186 Q CB -0.064 28.620 28.738 -0.091 0.000 1.295 186 Q HN 0.255 nan 8.270 nan 0.000 0.476 187 P HA 0.128 nan 4.420 nan 0.000 0.266 187 P C -0.276 176.610 177.300 -0.690 0.000 1.193 187 P CA 0.638 63.190 63.100 -0.913 0.000 0.770 187 P CB 0.409 31.374 31.700 -1.225 0.000 0.836 188 G N 2.022 110.346 108.800 -0.793 0.000 2.356 188 G HA2 0.291 4.252 3.960 0.002 0.000 0.300 188 G HA3 0.291 4.252 3.960 0.002 0.000 0.300 188 G C -3.342 171.519 174.900 -0.065 0.000 1.331 188 G CA -0.839 44.068 45.100 -0.322 0.000 0.905 188 G HN 0.373 nan 8.290 nan 0.000 0.587 189 P HA 0.561 nan 4.420 nan 0.000 0.276 189 P C 1.152 178.465 177.300 0.021 0.000 1.261 189 P CA 1.342 64.475 63.100 0.054 0.000 0.800 189 P CB 1.187 32.904 31.700 0.027 0.000 1.066 190 G N 1.856 110.675 108.800 0.032 0.000 2.543 190 G HA2 -0.333 3.628 3.960 0.002 0.000 0.286 190 G HA3 -0.333 3.628 3.960 0.002 0.000 0.286 190 G C 0.840 175.734 174.900 -0.010 0.000 1.153 190 G CA 0.412 45.508 45.100 -0.005 0.000 0.968 190 G HN 0.702 nan 8.290 nan 0.000 0.544 191 I N 1.291 121.798 120.570 -0.106 0.000 3.646 191 I HA 0.500 4.672 4.170 0.002 0.000 0.301 191 I C 1.364 177.405 176.117 -0.127 0.000 1.276 191 I CA 0.487 61.683 61.300 -0.173 0.000 1.254 191 I CB -0.704 37.041 38.000 -0.424 0.000 1.020 191 I HN 0.732 nan 8.210 nan 0.000 0.473 192 G N 1.135 109.920 108.800 -0.025 0.000 2.340 192 G HA2 0.351 4.312 3.960 0.002 0.000 0.245 192 G HA3 0.351 4.312 3.960 0.002 0.000 0.245 192 G C 1.022 176.090 174.900 0.279 0.000 1.294 192 G CA 0.333 45.468 45.100 0.059 0.000 0.896 192 G HN 0.761 nan 8.290 nan 0.000 0.522 193 G N 2.211 111.207 108.800 0.327 0.000 2.253 193 G HA2 -0.264 3.697 3.960 0.002 0.000 0.251 193 G HA3 -0.264 3.697 3.960 0.002 0.000 0.251 193 G C 0.270 175.362 174.900 0.320 0.000 0.998 193 G CA 0.375 45.773 45.100 0.496 0.000 0.621 193 G HN 0.795 nan 8.290 nan 0.000 0.524 194 D N 1.239 121.797 120.400 0.263 0.000 2.372 194 D HA 0.594 5.236 4.640 0.002 0.000 0.243 194 D C 0.495 176.857 176.300 0.104 0.000 1.121 194 D CA 1.116 55.233 54.000 0.194 0.000 0.898 194 D CB 1.360 42.246 40.800 0.144 0.000 1.202 194 D HN 0.890 nan 8.370 nan 0.000 0.428 195 A N 2.457 125.300 122.820 0.037 0.000 2.319 195 A HA 0.463 4.784 4.320 0.002 0.000 0.310 195 A C -1.021 176.493 177.584 -0.117 0.000 1.152 195 A CA -0.653 51.298 52.037 -0.144 0.000 0.783 195 A CB 0.572 19.459 19.000 -0.187 0.000 1.184 195 A HN 0.671 nan 8.150 nan 0.000 0.474 196 H N 1.152 120.103 119.070 -0.197 0.000 2.481 196 H HA 0.513 5.070 4.556 0.002 0.000 0.333 196 H C -1.429 173.622 175.328 -0.462 0.000 1.066 196 H CA -0.417 55.541 56.048 -0.149 0.000 1.209 196 H CB 1.556 31.412 29.762 0.156 0.000 1.445 196 H HN 0.590 nan 8.280 nan 0.000 0.488 197 F N 1.149 120.992 119.950 -0.179 0.000 2.436 197 F HA 0.080 4.608 4.527 0.002 0.000 0.340 197 F C 0.548 176.160 175.800 -0.313 0.000 1.113 197 F CA -0.957 56.827 58.000 -0.361 0.000 1.022 197 F CB 1.133 39.632 39.000 -0.835 0.000 1.128 197 F HN 0.524 nan 8.300 nan 0.000 0.466 198 D N 2.653 122.755 120.400 -0.497 0.000 2.342 198 D HA -0.029 4.612 4.640 0.002 0.000 0.260 198 D C 1.118 177.510 176.300 0.153 0.000 1.278 198 D CA 0.307 53.932 54.000 -0.625 0.000 0.910 198 D CB 0.759 40.964 40.800 -0.992 0.000 1.079 198 D HN 0.579 nan 8.370 nan 0.000 0.496 199 E N 2.605 122.941 120.200 0.227 0.000 2.333 199 E HA -0.167 4.184 4.350 0.002 0.000 0.198 199 E C 0.709 177.392 176.600 0.138 0.000 1.007 199 E CA 1.051 57.646 56.400 0.324 0.000 0.845 199 E CB 0.146 29.989 29.700 0.238 0.000 0.766 199 E HN 0.429 nan 8.360 nan 0.000 0.507 200 D N 0.649 121.066 120.400 0.028 0.000 2.310 200 D HA -0.076 4.565 4.640 0.002 0.000 0.212 200 D C 0.020 176.240 176.300 -0.134 0.000 0.965 200 D CA 0.530 54.507 54.000 -0.037 0.000 0.879 200 D CB -0.065 40.716 40.800 -0.032 0.000 0.921 200 D HN 0.245 nan 8.370 nan 0.000 0.510 201 E N 0.810 120.857 120.200 -0.255 0.000 2.390 201 E HA 0.064 4.415 4.350 0.002 0.000 0.261 201 E C 0.668 176.947 176.600 -0.535 0.000 1.076 201 E CA -0.243 55.847 56.400 -0.516 0.000 0.905 201 E CB 0.956 30.025 29.700 -1.051 0.000 0.984 201 E HN -0.064 nan 8.360 nan 0.000 0.427 202 R N 2.695 122.931 120.500 -0.440 0.000 2.272 202 R HA 0.078 4.419 4.340 0.002 0.000 0.334 202 R C -1.037 175.018 176.300 -0.408 0.000 1.117 202 R CA -0.295 55.605 56.100 -0.334 0.000 0.966 202 R CB -0.349 29.809 30.300 -0.237 0.000 1.049 202 R HN 0.438 nan 8.270 nan 0.000 0.477 203 W N 3.285 124.563 121.300 -0.036 0.000 2.287 203 W HA 0.147 4.808 4.660 0.002 0.000 0.313 203 W C 1.040 177.515 176.519 -0.074 0.000 1.267 203 W CA -0.160 57.166 57.345 -0.032 0.000 1.201 203 W CB 1.178 30.630 29.460 -0.014 0.000 1.196 203 W HN 0.485 nan 8.180 nan 0.000 0.536 204 T N -0.737 113.920 114.554 0.172 0.000 2.888 204 T HA 0.357 4.708 4.350 0.002 0.000 0.288 204 T C 0.062 174.803 174.700 0.068 0.000 1.063 204 T CA -1.039 61.080 62.100 0.031 0.000 1.010 204 T CB 1.619 70.412 68.868 -0.123 0.000 1.214 204 T HN 0.436 nan 8.240 nan 0.000 0.533 205 N N 0.240 118.957 118.700 0.027 0.000 2.351 205 N HA 0.192 4.933 4.740 0.002 0.000 0.254 205 N C -0.214 175.329 175.510 0.055 0.000 1.241 205 N CA -0.768 52.320 53.050 0.064 0.000 0.883 205 N CB -0.481 38.050 38.487 0.073 0.000 1.202 205 N HN 0.948 nan 8.380 nan 0.000 0.512 206 N N -1.095 117.592 118.700 -0.022 0.000 3.522 206 N HA 0.172 4.914 4.740 0.002 0.000 0.328 206 N C -0.144 175.247 175.510 -0.197 0.000 1.623 206 N CA -0.842 52.213 53.050 0.009 0.000 0.812 206 N CB -0.067 38.444 38.487 0.040 0.000 2.008 206 N HN -0.100 nan 8.380 nan 0.000 0.601 207 F N -0.118 119.720 119.950 -0.187 0.000 2.699 207 F HA 0.375 4.903 4.527 0.002 0.000 0.298 207 F C 0.718 176.300 175.800 -0.363 0.000 1.154 207 F CA -0.381 57.414 58.000 -0.343 0.000 1.457 207 F CB -0.268 38.743 39.000 0.019 0.000 1.106 207 F HN 0.087 nan 8.300 nan 0.000 0.585 208 R N 1.758 121.701 120.500 -0.928 0.000 2.615 208 R HA 0.167 4.508 4.340 0.002 0.000 0.270 208 R C 0.046 176.008 176.300 -0.563 0.000 1.081 208 R CA -0.495 55.151 56.100 -0.756 0.000 1.154 208 R CB 0.436 30.313 30.300 -0.705 0.000 1.063 208 R HN 0.311 nan 8.270 nan 0.000 0.519 209 E N 1.581 121.403 120.200 -0.630 0.000 2.344 209 E HA 0.008 4.360 4.350 0.002 0.000 0.270 209 E C -1.108 174.975 176.600 -0.861 0.000 1.021 209 E CA 0.506 56.282 56.400 -1.040 0.000 0.887 209 E CB 0.532 29.334 29.700 -1.498 0.000 0.997 209 E HN 0.326 nan 8.360 nan 0.000 0.429 210 Y N 1.802 121.813 120.300 -0.482 0.000 2.376 210 Y HA 0.141 4.692 4.550 0.002 0.000 0.340 210 Y C 0.534 176.398 175.900 -0.059 0.000 0.965 210 Y CA -0.983 56.814 58.100 -0.504 0.000 1.078 210 Y CB 1.256 39.224 38.460 -0.821 0.000 1.193 210 Y HN 0.435 nan 8.280 nan 0.000 0.452 211 N N 3.676 122.496 118.700 0.201 0.000 2.431 211 N HA -0.044 4.698 4.740 0.002 0.000 0.265 211 N C 0.737 176.513 175.510 0.444 0.000 1.184 211 N CA 0.080 53.258 53.050 0.214 0.000 0.943 211 N CB 0.932 39.397 38.487 -0.037 0.000 1.080 211 N HN 0.827 nan 8.380 nan 0.000 0.477 212 L N 5.540 126.997 121.223 0.391 0.000 2.046 212 L HA -0.156 4.186 4.340 0.002 0.000 0.208 212 L C 2.190 179.110 176.870 0.084 0.000 1.077 212 L CA 1.980 56.905 54.840 0.142 0.000 0.747 212 L CB -1.100 40.910 42.059 -0.081 0.000 0.896 212 L HN 0.752 nan 8.230 nan 0.000 0.432 213 H N -0.517 118.596 119.070 0.071 0.000 2.352 213 H HA -0.203 4.354 4.556 0.002 0.000 0.299 213 H C 2.342 177.737 175.328 0.112 0.000 1.097 213 H CA 2.172 58.245 56.048 0.043 0.000 1.311 213 H CB -0.058 29.733 29.762 0.048 0.000 1.377 213 H HN 0.264 nan 8.280 nan 0.000 0.504 214 R N 0.255 120.824 120.500 0.115 0.000 2.073 214 R HA -0.065 4.276 4.340 0.002 0.000 0.234 214 R C 2.221 178.619 176.300 0.162 0.000 1.134 214 R CA 1.841 58.005 56.100 0.106 0.000 0.952 214 R CB -0.925 29.613 30.300 0.396 0.000 0.850 214 R HN 0.320 nan 8.270 nan 0.000 0.433 215 V N 0.831 120.935 119.914 0.316 0.000 2.453 215 V HA -0.074 4.048 4.120 0.002 0.000 0.247 215 V C 2.349 178.641 176.094 0.330 0.000 1.048 215 V CA 1.657 64.178 62.300 0.370 0.000 1.049 215 V CB -0.798 31.349 31.823 0.540 0.000 0.672 215 V HN 0.532 nan 8.190 nan 0.000 0.457 216 A N 0.186 123.150 122.820 0.241 0.000 1.930 216 A HA -0.078 4.243 4.320 0.002 0.000 0.217 216 A C 2.427 180.042 177.584 0.051 0.000 1.175 216 A CA 1.881 54.044 52.037 0.209 0.000 0.627 216 A CB -0.683 18.317 19.000 -0.001 0.000 0.815 216 A HN 0.545 nan 8.150 nan 0.000 0.443 217 A N -0.849 121.947 122.820 -0.040 0.000 1.933 217 A HA -0.189 4.132 4.320 0.002 0.000 0.218 217 A C 1.994 179.742 177.584 0.273 0.000 1.175 217 A CA 2.072 54.104 52.037 -0.007 0.000 0.628 217 A CB -0.851 17.999 19.000 -0.250 0.000 0.814 217 A HN 0.829 nan 8.150 nan 0.000 0.444 218 H N -0.813 118.337 119.070 0.133 0.000 2.299 218 H HA 0.014 4.571 4.556 0.002 0.000 0.302 218 H C 2.291 177.672 175.328 0.087 0.000 1.078 218 H CA 2.747 58.889 56.048 0.157 0.000 1.323 218 H CB -0.174 29.683 29.762 0.159 0.000 1.381 218 H HN 0.451 nan 8.280 nan 0.000 0.498 219 E N 1.357 121.753 120.200 0.326 0.000 2.097 219 E HA -0.168 4.184 4.350 0.002 0.000 0.196 219 E C 2.269 178.892 176.600 0.038 0.000 1.000 219 E CA 1.601 58.122 56.400 0.201 0.000 0.804 219 E CB -1.061 28.610 29.700 -0.048 0.000 0.740 219 E HN 0.631 nan 8.360 nan 0.000 0.454 220 L N -0.024 121.178 121.223 -0.036 0.000 2.291 220 L HA 0.074 4.415 4.340 0.002 0.000 0.214 220 L C 2.990 179.671 176.870 -0.315 0.000 1.120 220 L CA 0.707 55.444 54.840 -0.171 0.000 0.799 220 L CB -0.459 41.378 42.059 -0.369 0.000 0.925 220 L HN 0.487 nan 8.230 nan 0.000 0.446 221 G N -0.509 108.071 108.800 -0.366 0.000 2.491 221 G HA2 -0.291 3.670 3.960 0.002 0.000 0.218 221 G HA3 -0.291 3.670 3.960 0.002 0.000 0.218 221 G C 1.361 175.978 174.900 -0.473 0.000 1.180 221 G CA 0.711 45.377 45.100 -0.723 0.000 0.774 221 G HN 0.368 nan 8.290 nan 0.000 0.562 222 H N 0.764 119.687 119.070 -0.246 0.000 2.352 222 H HA -0.044 4.514 4.556 0.002 0.000 0.299 222 H C 3.034 178.303 175.328 -0.099 0.000 1.097 222 H CA 1.488 57.426 56.048 -0.183 0.000 1.311 222 H CB -0.532 29.127 29.762 -0.171 0.000 1.377 222 H HN 0.297 nan 8.280 nan 0.000 0.504 223 S N 0.467 116.215 115.700 0.080 0.000 2.419 223 S HA -0.075 4.396 4.470 0.002 0.000 0.235 223 S C 2.183 176.983 174.600 0.335 0.000 1.019 223 S CA 0.701 59.021 58.200 0.200 0.000 0.982 223 S CB -0.108 63.208 63.200 0.194 0.000 0.789 223 S HN 0.292 nan 8.310 nan 0.000 0.490 224 L N -0.301 121.012 121.223 0.150 0.000 2.585 224 L HA 0.292 4.634 4.340 0.002 0.000 0.226 224 L C 1.661 178.649 176.870 0.197 0.000 1.113 224 L CA 0.450 55.443 54.840 0.256 0.000 0.876 224 L CB 0.102 42.154 42.059 -0.011 0.000 1.072 224 L HN 0.493 nan 8.230 nan 0.000 0.468 225 G N -0.100 108.708 108.800 0.014 0.000 2.205 225 G HA2 -0.180 3.782 3.960 0.002 0.000 0.180 225 G HA3 -0.180 3.782 3.960 0.002 0.000 0.180 225 G C 0.122 174.969 174.900 -0.087 0.000 1.004 225 G CA -0.584 44.484 45.100 -0.053 0.000 0.670 225 G HN 0.095 nan 8.290 nan 0.000 0.496 226 L N 1.173 122.312 121.223 -0.140 0.000 2.439 226 L HA 0.700 5.041 4.340 0.002 0.000 0.261 226 L C 0.971 177.749 176.870 -0.154 0.000 1.153 226 L CA -0.032 54.703 54.840 -0.175 0.000 0.808 226 L CB 1.530 43.421 42.059 -0.280 0.000 1.126 226 L HN 0.237 nan 8.230 nan 0.000 0.460 227 S N -0.963 114.667 115.700 -0.117 0.000 2.798 227 S HA 0.423 4.895 4.470 0.002 0.000 0.312 227 S C -0.511 174.069 174.600 -0.033 0.000 1.122 227 S CA -0.661 57.488 58.200 -0.086 0.000 0.949 227 S CB 0.821 63.992 63.200 -0.049 0.000 1.235 227 S HN 0.571 nan 8.310 nan 0.000 0.552 228 H N 0.552 119.675 119.070 0.088 0.000 2.707 228 H HA 0.369 4.926 4.556 0.002 0.000 0.359 228 H C 0.043 175.504 175.328 0.222 0.000 1.113 228 H CA -0.032 56.104 56.048 0.147 0.000 1.422 228 H CB 1.027 30.877 29.762 0.146 0.000 1.443 228 H HN 0.399 nan 8.280 nan 0.000 0.591 229 S N 0.403 116.319 115.700 0.361 0.000 2.565 229 S HA 0.069 4.541 4.470 0.002 0.000 0.290 229 S C 1.233 175.899 174.600 0.111 0.000 1.150 229 S CA -0.475 57.839 58.200 0.190 0.000 1.058 229 S CB 0.946 64.243 63.200 0.162 0.000 1.032 229 S HN 0.818 nan 8.310 nan 0.000 0.510 230 T N 0.070 114.456 114.554 -0.280 0.000 3.113 230 T HA 0.078 4.430 4.350 0.002 0.000 0.256 230 T C 0.354 175.033 174.700 -0.036 0.000 1.131 230 T CA 0.089 61.903 62.100 -0.477 0.000 1.074 230 T CB -0.305 68.144 68.868 -0.699 0.000 0.944 230 T HN 0.543 nan 8.240 nan 0.000 0.516 231 D N 1.237 121.648 120.400 0.019 0.000 2.338 231 D HA 0.132 4.773 4.640 0.002 0.000 0.255 231 D C 0.931 177.187 176.300 -0.073 0.000 1.237 231 D CA -0.647 53.326 54.000 -0.045 0.000 0.883 231 D CB 0.561 41.334 40.800 -0.044 0.000 1.087 231 D HN 0.248 nan 8.370 nan 0.000 0.485 232 I N 3.174 123.516 120.570 -0.379 0.000 2.567 232 I HA -0.082 4.090 4.170 0.002 0.000 0.257 232 I C 1.852 177.737 176.117 -0.388 0.000 1.184 232 I CA 1.088 61.867 61.300 -0.868 0.000 1.451 232 I CB 0.217 37.720 38.000 -0.828 0.000 1.089 232 I HN 0.522 nan 8.210 nan 0.000 0.441 233 G N 0.474 109.158 108.800 -0.193 0.000 2.650 233 G HA2 0.150 4.111 3.960 0.002 0.000 0.214 233 G HA3 0.150 4.111 3.960 0.002 0.000 0.214 233 G C 0.702 175.727 174.900 0.209 0.000 1.136 233 G CA 0.376 45.561 45.100 0.142 0.000 0.789 233 G HN 0.485 nan 8.290 nan 0.000 0.536 234 A N -0.125 122.775 122.820 0.134 0.000 2.316 234 A HA 0.611 4.933 4.320 0.002 0.000 0.284 234 A C 1.361 179.077 177.584 0.220 0.000 1.115 234 A CA -0.610 51.525 52.037 0.164 0.000 0.812 234 A CB 0.731 19.826 19.000 0.159 0.000 1.064 234 A HN 0.142 nan 8.150 nan 0.000 0.489 235 L N 1.077 122.404 121.223 0.173 0.000 2.191 235 L HA -0.158 4.184 4.340 0.002 0.000 0.212 235 L C 1.531 178.612 176.870 0.353 0.000 1.103 235 L CA 0.922 55.884 54.840 0.203 0.000 0.769 235 L CB -0.322 41.796 42.059 0.097 0.000 0.908 235 L HN 0.663 nan 8.230 nan 0.000 0.438 236 M N -1.276 118.487 119.600 0.272 0.000 2.628 236 M HA 0.021 4.503 4.480 0.002 0.000 0.232 236 M C 0.319 176.842 176.300 0.372 0.000 1.128 236 M CA -0.227 55.183 55.300 0.183 0.000 1.040 236 M CB -1.218 31.425 32.600 0.072 0.000 1.608 236 M HN 0.012 nan 8.290 nan 0.000 0.507 237 Y N 2.495 122.946 120.300 0.253 0.000 2.702 237 Y HA 0.003 4.555 4.550 0.002 0.000 0.336 237 Y C -1.419 174.559 175.900 0.130 0.000 1.235 237 Y CA -0.908 57.318 58.100 0.209 0.000 1.492 237 Y CB 0.366 38.946 38.460 0.200 0.000 1.308 237 Y HN 0.069 nan 8.280 nan 0.000 0.589 238 P HA -0.076 nan 4.420 nan 0.000 0.216 238 P C -0.284 176.833 177.300 -0.305 0.000 1.153 238 P CA 1.381 64.074 63.100 -0.677 0.000 0.848 238 P CB 0.245 31.538 31.700 -0.679 0.000 0.787 239 S N -1.145 114.489 115.700 -0.110 0.000 2.586 239 S HA 0.214 4.685 4.470 0.002 0.000 0.274 239 S C -0.442 174.309 174.600 0.253 0.000 1.281 239 S CA -0.449 57.819 58.200 0.114 0.000 1.035 239 S CB -0.029 63.324 63.200 0.256 0.000 0.962 239 S HN 0.032 nan 8.310 nan 0.000 0.512 240 Y N 3.147 123.507 120.300 0.099 0.000 2.620 240 Y HA 0.281 4.833 4.550 0.002 0.000 0.330 240 Y C 0.694 176.729 175.900 0.224 0.000 1.186 240 Y CA 0.364 58.549 58.100 0.141 0.000 1.467 240 Y CB 0.121 38.661 38.460 0.135 0.000 1.262 240 Y HN 0.694 nan 8.280 nan 0.000 0.550 241 T N 3.872 118.170 114.554 -0.426 0.000 2.883 241 T HA 0.623 4.974 4.350 0.002 0.000 0.301 241 T C -1.547 172.776 174.700 -0.627 0.000 1.158 241 T CA -0.825 61.065 62.100 -0.351 0.000 1.007 241 T CB 1.687 70.540 68.868 -0.024 0.000 1.186 241 T HN 0.552 nan 8.240 nan 0.000 0.499 242 F N 1.142 120.696 119.950 -0.660 0.000 2.605 242 F HA 0.659 5.187 4.527 0.002 0.000 0.320 242 F C -0.839 174.621 175.800 -0.566 0.000 1.159 242 F CA -0.262 57.415 58.000 -0.539 0.000 0.999 242 F CB 2.148 40.988 39.000 -0.268 0.000 1.258 242 F HN 0.828 nan 8.300 nan 0.000 0.464 243 S N 5.102 120.141 115.700 -1.102 0.000 2.673 243 S HA 0.605 5.076 4.470 0.002 0.000 0.256 243 S C 0.135 174.293 174.600 -0.736 0.000 1.141 243 S CA 0.314 58.015 58.200 -0.832 0.000 1.109 243 S CB 0.305 62.898 63.200 -1.012 0.000 1.101 243 S HN 1.865 nan 8.310 nan 0.000 0.471 244 G N 4.750 113.233 108.800 -0.528 0.000 2.583 244 G HA2 -0.234 3.727 3.960 0.002 0.000 0.292 244 G HA3 -0.234 3.727 3.960 0.002 0.000 0.292 244 G C -0.793 173.862 174.900 -0.408 0.000 1.203 244 G CA 0.464 45.358 45.100 -0.342 0.000 0.987 244 G HN 0.702 nan 8.290 nan 0.000 0.554 245 D N 0.777 121.024 120.400 -0.256 0.000 2.308 245 D HA 0.465 5.106 4.640 0.002 0.000 0.251 245 D C 0.702 176.859 176.300 -0.238 0.000 1.127 245 D CA -0.224 53.670 54.000 -0.177 0.000 0.876 245 D CB 1.471 42.219 40.800 -0.087 0.000 1.176 245 D HN 0.423 nan 8.370 nan 0.000 0.446 246 V N 4.089 123.896 119.914 -0.178 0.000 2.529 246 V HA 0.093 4.215 4.120 0.002 0.000 0.292 246 V C 0.530 176.550 176.094 -0.122 0.000 1.028 246 V CA 0.452 62.647 62.300 -0.175 0.000 1.074 246 V CB -0.080 31.717 31.823 -0.043 0.000 0.958 246 V HN 0.534 nan 8.190 nan 0.000 0.481 247 Q N 4.584 124.284 119.800 -0.166 0.000 2.418 247 Q HA 0.598 4.939 4.340 0.002 0.000 0.282 247 Q C -1.509 174.387 176.000 -0.172 0.000 1.044 247 Q CA -1.119 54.594 55.803 -0.149 0.000 0.813 247 Q CB 1.928 30.603 28.738 -0.106 0.000 1.428 247 Q HN 0.508 nan 8.270 nan 0.000 0.402 248 L N 1.998 123.095 121.223 -0.210 0.000 2.462 248 L HA 0.438 4.779 4.340 0.002 0.000 0.272 248 L C 0.551 177.379 176.870 -0.071 0.000 1.166 248 L CA -0.257 54.463 54.840 -0.200 0.000 0.880 248 L CB 0.566 42.478 42.059 -0.246 0.000 1.142 248 L HN 0.840 nan 8.230 nan 0.000 0.473 249 A N 2.775 125.587 122.820 -0.013 0.000 2.346 249 A HA 0.094 4.415 4.320 0.002 0.000 0.252 249 A C 0.957 178.560 177.584 0.033 0.000 1.089 249 A CA -0.268 51.790 52.037 0.035 0.000 0.797 249 A CB 0.501 19.545 19.000 0.073 0.000 1.047 249 A HN 0.778 nan 8.150 nan 0.000 0.494 250 Q N 0.015 119.836 119.800 0.034 0.000 2.181 250 Q HA -0.197 4.144 4.340 0.002 0.000 0.205 250 Q C 1.359 177.386 176.000 0.044 0.000 0.980 250 Q CA 2.611 58.434 55.803 0.033 0.000 0.862 250 Q CB -0.424 28.327 28.738 0.022 0.000 0.905 250 Q HN 0.949 nan 8.270 nan 0.000 0.429 251 D N -0.611 119.814 120.400 0.042 0.000 2.117 251 D HA -0.169 4.473 4.640 0.002 0.000 0.197 251 D C 1.090 177.445 176.300 0.092 0.000 0.987 251 D CA 1.570 55.601 54.000 0.050 0.000 0.829 251 D CB -0.041 40.782 40.800 0.039 0.000 0.961 251 D HN 0.313 nan 8.370 nan 0.000 0.460 252 D N -0.140 120.332 120.400 0.120 0.000 2.117 252 D HA -0.116 4.526 4.640 0.002 0.000 0.198 252 D C 2.300 178.756 176.300 0.261 0.000 0.982 252 D CA 0.652 54.783 54.000 0.218 0.000 0.828 252 D CB -0.139 40.769 40.800 0.180 0.000 0.967 252 D HN 0.396 nan 8.370 nan 0.000 0.464 253 I N 1.367 122.031 120.570 0.157 0.000 2.202 253 I HA -0.241 3.930 4.170 0.002 0.000 0.242 253 I C 1.941 178.142 176.117 0.141 0.000 1.091 253 I CA 1.055 62.447 61.300 0.152 0.000 1.368 253 I CB -0.146 37.904 38.000 0.083 0.000 1.058 253 I HN -0.173 nan 8.210 nan 0.000 0.410 254 D N 0.996 121.456 120.400 0.099 0.000 2.123 254 D HA -0.157 4.484 4.640 0.002 0.000 0.196 254 D C 2.174 178.521 176.300 0.078 0.000 0.992 254 D CA 1.656 55.701 54.000 0.074 0.000 0.833 254 D CB -0.630 40.198 40.800 0.047 0.000 0.954 254 D HN 0.411 nan 8.370 nan 0.000 0.455 255 G N 0.392 109.248 108.800 0.093 0.000 2.402 255 G HA2 -0.210 3.751 3.960 0.002 0.000 0.216 255 G HA3 -0.210 3.751 3.960 0.002 0.000 0.216 255 G C 1.649 176.598 174.900 0.082 0.000 1.162 255 G CA 0.302 45.444 45.100 0.071 0.000 0.777 255 G HN 0.238 nan 8.290 nan 0.000 0.539 256 I N 0.396 121.064 120.570 0.162 0.000 2.353 256 I HA -0.021 4.151 4.170 0.002 0.000 0.248 256 I C 2.769 179.012 176.117 0.210 0.000 1.119 256 I CA 1.100 62.519 61.300 0.198 0.000 1.417 256 I CB -0.136 38.057 38.000 0.321 0.000 1.078 256 I HN 0.205 nan 8.210 nan 0.000 0.421 257 Q N -0.018 119.883 119.800 0.168 0.000 2.167 257 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 257 Q C 2.200 178.242 176.000 0.069 0.000 0.970 257 Q CA 1.336 57.219 55.803 0.132 0.000 0.855 257 Q CB -0.315 28.488 28.738 0.108 0.000 0.911 257 Q HN 0.611 nan 8.270 nan 0.000 0.438 258 A N 0.293 123.136 122.820 0.038 0.000 2.178 258 A HA -0.106 4.215 4.320 0.002 0.000 0.218 258 A C 1.765 179.308 177.584 -0.069 0.000 1.157 258 A CA 0.941 52.973 52.037 -0.009 0.000 0.689 258 A CB -0.300 18.694 19.000 -0.010 0.000 0.787 258 A HN 0.303 nan 8.150 nan 0.000 0.465 259 I N -3.608 116.896 120.570 -0.109 0.000 2.947 259 I HA 0.008 4.179 4.170 0.002 0.000 0.263 259 I C 1.495 177.328 176.117 -0.474 0.000 1.130 259 I CA 0.786 61.879 61.300 -0.346 0.000 1.448 259 I CB 0.121 37.825 38.000 -0.493 0.000 1.222 259 I HN 0.303 nan 8.210 nan 0.000 0.453 260 Y N 1.008 121.324 120.300 0.025 0.000 2.481 260 Y HA 0.479 5.030 4.550 0.002 0.000 0.247 260 Y C 1.144 177.059 175.900 0.025 0.000 1.151 260 Y CA 0.085 58.202 58.100 0.029 0.000 1.238 260 Y CB 0.394 38.880 38.460 0.044 0.000 1.179 260 Y HN 0.174 nan 8.280 nan 0.000 0.524 261 G N 1.243 110.123 108.800 0.132 0.000 2.796 261 G HA2 -0.195 3.766 3.960 0.002 0.000 0.571 261 G HA3 -0.195 3.766 3.960 0.002 0.000 0.571 261 G C -0.520 174.446 174.900 0.109 0.000 1.370 261 G CA -1.006 44.152 45.100 0.096 0.000 0.856 261 G HN 0.163 nan 8.290 nan 0.000 0.538 262 R N -0.012 120.535 120.500 0.078 0.000 2.543 262 R HA 0.603 4.944 4.340 0.002 0.000 0.268 262 R C 1.275 177.614 176.300 0.066 0.000 1.067 262 R CA 0.047 56.191 56.100 0.074 0.000 1.142 262 R CB 1.055 31.388 30.300 0.056 0.000 1.110 262 R HN 1.006 nan 8.270 nan 0.000 0.549 263 S N 0.445 116.183 115.700 0.064 0.000 2.634 263 S HA 0.029 4.500 4.470 0.002 0.000 0.261 263 S C 0.639 175.263 174.600 0.041 0.000 1.271 263 S CA -0.562 57.669 58.200 0.051 0.000 0.985 263 S CB 1.091 64.323 63.200 0.054 0.000 0.968 263 S HN 0.506 nan 8.310 nan 0.000 0.568 264 Q N 0.289 120.110 119.800 0.035 0.000 2.280 264 Q HA 0.256 4.597 4.340 0.002 0.000 0.201 264 Q C -0.556 175.463 176.000 0.030 0.000 0.890 264 Q CA 0.001 55.822 55.803 0.031 0.000 0.947 264 Q CB -0.592 28.162 28.738 0.028 0.000 1.081 264 Q HN 0.643 nan 8.270 nan 0.000 0.502 265 N N 2.480 121.200 118.700 0.033 0.000 2.497 265 N HA 0.002 4.744 4.740 0.002 0.000 0.268 265 N C -1.474 174.053 175.510 0.029 0.000 1.171 265 N CA -0.782 52.286 53.050 0.031 0.000 0.948 265 N CB 0.953 39.460 38.487 0.034 0.000 1.069 265 N HN -0.024 nan 8.380 nan 0.000 0.460 266 P HA -0.133 nan 4.420 nan 0.000 0.222 266 P C 1.158 178.472 177.300 0.023 0.000 1.147 266 P CA 0.744 63.858 63.100 0.023 0.000 0.790 266 P CB 0.044 31.757 31.700 0.021 0.000 0.780 267 V N -2.269 117.659 119.914 0.024 0.000 2.219 267 V HA -0.243 3.878 4.120 0.002 0.000 0.248 267 V C 1.177 177.286 176.094 0.024 0.000 1.053 267 V CA 1.802 64.116 62.300 0.023 0.000 1.009 267 V CB -2.431 29.405 31.823 0.023 0.000 0.636 267 V HN 0.171 nan 8.190 nan 0.000 0.445 268 Q N -0.046 119.770 119.800 0.027 0.000 2.391 268 Q HA -0.082 4.259 4.340 0.002 0.000 0.329 268 Q C -2.478 173.539 176.000 0.028 0.000 1.396 268 Q CA 0.477 56.298 55.803 0.029 0.000 0.817 268 Q CB -1.748 27.006 28.738 0.027 0.000 1.061 268 Q HN 0.729 nan 8.270 nan 0.000 0.336 269 P HA 0.115 nan 4.420 nan 0.000 0.264 269 P C -0.225 177.089 177.300 0.023 0.000 1.193 269 P CA 0.068 63.182 63.100 0.024 0.000 0.763 269 P CB 0.534 32.249 31.700 0.025 0.000 0.810 270 I N 1.453 122.033 120.570 0.017 0.000 2.707 270 I HA 0.735 4.906 4.170 0.002 0.000 0.309 270 I C 0.159 176.282 176.117 0.010 0.000 1.001 270 I CA -0.541 60.769 61.300 0.017 0.000 1.129 270 I CB 1.883 39.893 38.000 0.017 0.000 1.308 270 I HN 0.468 nan 8.210 nan 0.000 0.466 271 G N 4.697 113.505 108.800 0.013 0.000 2.642 271 G HA2 0.589 4.551 3.960 0.002 0.000 0.293 271 G HA3 0.589 4.551 3.960 0.002 0.000 0.293 271 G C -2.991 171.924 174.900 0.025 0.000 1.341 271 G CA -1.200 43.906 45.100 0.010 0.000 0.916 271 G HN 0.386 nan 8.290 nan 0.000 0.474 272 P HA 0.068 nan 4.420 nan 0.000 0.267 272 P C -0.552 176.790 177.300 0.071 0.000 1.205 272 P CA 0.281 63.420 63.100 0.066 0.000 0.765 272 P CB 1.006 32.762 31.700 0.093 0.000 0.828 273 Q N 1.090 120.923 119.800 0.054 0.000 2.235 273 Q HA 0.274 4.615 4.340 0.002 0.000 0.250 273 Q C -0.038 175.953 176.000 -0.015 0.000 0.909 273 Q CA -0.285 55.525 55.803 0.011 0.000 0.910 273 Q CB 0.949 29.683 28.738 -0.007 0.000 1.223 273 Q HN 0.377 nan 8.270 nan 0.000 0.432 274 T N 4.858 119.335 114.554 -0.128 0.000 2.749 274 T HA 0.273 4.624 4.350 0.002 0.000 0.295 274 T C -2.190 172.289 174.700 -0.368 0.000 0.936 274 T CA -1.248 60.618 62.100 -0.389 0.000 1.060 274 T CB 0.526 69.103 68.868 -0.486 0.000 0.904 274 T HN 0.394 nan 8.240 nan 0.000 0.500 275 P HA 0.186 nan 4.420 nan 0.000 0.267 275 P C -0.705 176.429 177.300 -0.278 0.000 1.200 275 P CA -0.281 62.665 63.100 -0.257 0.000 0.772 275 P CB 0.596 32.184 31.700 -0.187 0.000 0.855 276 K N 1.221 121.513 120.400 -0.180 0.000 2.358 276 K HA 0.494 4.815 4.320 0.002 0.000 0.260 276 K C 0.899 177.438 176.600 -0.103 0.000 0.956 276 K CA -0.664 55.528 56.287 -0.158 0.000 0.834 276 K CB 1.946 34.375 32.500 -0.118 0.000 1.102 276 K HN 0.305 nan 8.250 nan 0.000 0.431 277 A N 1.586 124.331 122.820 -0.126 0.000 1.978 277 A HA -0.133 4.188 4.320 0.002 0.000 0.220 277 A C 1.333 178.989 177.584 0.119 0.000 1.170 277 A CA 1.317 53.324 52.037 -0.049 0.000 0.636 277 A CB -0.379 18.440 19.000 -0.302 0.000 0.810 277 A HN 0.808 nan 8.150 nan 0.000 0.448 278 c N -0.037 118.584 118.600 0.035 0.000 2.855 278 c HA 0.194 4.766 4.570 0.002 0.000 0.279 278 c C 0.585 174.686 174.090 0.019 0.000 1.270 278 c CA -0.706 55.655 56.329 0.052 0.000 1.702 278 c CB -1.371 41.158 42.510 0.032 0.000 1.949 278 c HN 0.609 nan 8.230 nan 0.000 0.618 279 D N 1.217 121.615 120.400 -0.004 0.000 2.382 279 D HA 0.013 4.654 4.640 0.002 0.000 0.259 279 D C 1.388 177.680 176.300 -0.012 0.000 1.224 279 D CA 0.497 54.486 54.000 -0.020 0.000 0.894 279 D CB 0.982 41.756 40.800 -0.043 0.000 1.127 279 D HN 0.400 nan 8.370 nan 0.000 0.487 280 S N 3.881 119.575 115.700 -0.010 0.000 2.474 280 S HA -0.135 4.336 4.470 0.002 0.000 0.235 280 S C 1.260 175.849 174.600 -0.020 0.000 0.997 280 S CA 0.541 58.735 58.200 -0.010 0.000 0.949 280 S CB -0.140 63.054 63.200 -0.010 0.000 0.766 280 S HN 0.497 nan 8.310 nan 0.000 0.517 281 K N 0.859 121.243 120.400 -0.026 0.000 2.505 281 K HA 0.231 4.552 4.320 0.002 0.000 0.192 281 K C 0.162 176.727 176.600 -0.059 0.000 1.025 281 K CA -0.259 56.009 56.287 -0.031 0.000 1.086 281 K CB -0.423 32.063 32.500 -0.023 0.000 0.840 281 K HN 0.387 nan 8.250 nan 0.000 0.514 282 L N 2.554 123.724 121.223 -0.088 0.000 2.513 282 L HA -0.025 4.316 4.340 0.002 0.000 0.272 282 L C 0.213 176.903 176.870 -0.300 0.000 1.187 282 L CA 0.844 55.571 54.840 -0.189 0.000 0.895 282 L CB 0.337 42.282 42.059 -0.190 0.000 1.147 282 L HN 0.178 nan 8.230 nan 0.000 0.483 283 T N 1.397 115.749 114.554 -0.337 0.000 2.916 283 T HA 0.705 5.056 4.350 0.002 0.000 0.292 283 T C -0.521 173.918 174.700 -0.434 0.000 1.064 283 T CA -0.691 61.219 62.100 -0.317 0.000 1.011 283 T CB 1.119 69.968 68.868 -0.031 0.000 1.152 283 T HN 0.233 nan 8.240 nan 0.000 0.510 284 F N 0.504 120.572 119.950 0.198 0.000 2.522 284 F HA 0.477 5.006 4.527 0.002 0.000 0.324 284 F C 0.949 176.866 175.800 0.195 0.000 1.077 284 F CA -1.277 56.839 58.000 0.194 0.000 0.944 284 F CB 1.724 40.822 39.000 0.164 0.000 1.175 284 F HN 0.553 nan 8.300 nan 0.000 0.468 285 D N 1.107 121.763 120.400 0.427 0.000 2.137 285 D HA 0.285 4.926 4.640 0.002 0.000 0.202 285 D C 0.312 176.799 176.300 0.312 0.000 0.970 285 D CA 1.139 55.329 54.000 0.316 0.000 0.837 285 D CB 0.297 41.267 40.800 0.284 0.000 0.981 285 D HN 0.485 nan 8.370 nan 0.000 0.475 286 A N -0.553 122.489 122.820 0.370 0.000 2.597 286 A HA 0.644 4.966 4.320 0.002 0.000 0.292 286 A C -1.674 176.095 177.584 0.308 0.000 1.057 286 A CA -0.620 51.604 52.037 0.312 0.000 0.674 286 A CB 0.922 20.097 19.000 0.292 0.000 1.278 286 A HN 0.008 nan 8.150 nan 0.000 0.416 287 I N 0.434 121.081 120.570 0.129 0.000 2.722 287 I HA 0.683 4.854 4.170 0.002 0.000 0.295 287 I C -0.339 175.732 176.117 -0.077 0.000 1.161 287 I CA -0.482 60.715 61.300 -0.171 0.000 1.032 287 I CB 2.674 40.329 38.000 -0.575 0.000 1.244 287 I HN 0.692 nan 8.210 nan 0.000 0.421 288 T N 2.408 116.865 114.554 -0.162 0.000 2.900 288 T HA 0.489 4.840 4.350 0.002 0.000 0.303 288 T C -0.494 174.012 174.700 -0.322 0.000 1.142 288 T CA -0.440 61.577 62.100 -0.139 0.000 1.007 288 T CB 1.509 70.356 68.868 -0.035 0.000 1.156 288 T HN 0.738 nan 8.240 nan 0.000 0.490 289 T N 2.065 116.469 114.554 -0.249 0.000 2.918 289 T HA 0.590 4.942 4.350 0.002 0.000 0.302 289 T C 0.111 174.726 174.700 -0.143 0.000 1.045 289 T CA -0.599 61.355 62.100 -0.243 0.000 1.114 289 T CB 0.367 69.165 68.868 -0.117 0.000 0.965 289 T HN 0.668 nan 8.240 nan 0.000 0.540 290 I N 2.070 122.560 120.570 -0.132 0.000 2.590 290 I HA 0.376 4.547 4.170 0.002 0.000 0.283 290 I C -0.101 175.975 176.117 -0.068 0.000 1.154 290 I CA -0.971 60.283 61.300 -0.077 0.000 1.067 290 I CB 0.860 38.839 38.000 -0.035 0.000 1.243 290 I HN 0.850 nan 8.210 nan 0.000 0.451 291 R N 5.106 125.579 120.500 -0.045 0.000 3.322 291 R HA -0.226 4.115 4.340 0.002 0.000 0.253 291 R C 0.931 177.211 176.300 -0.033 0.000 0.987 291 R CA 0.895 56.976 56.100 -0.033 0.000 0.666 291 R CB -1.832 28.447 30.300 -0.035 0.000 1.072 291 R HN 1.250 nan 8.270 nan 0.000 0.447 292 G N -1.044 107.735 108.800 -0.034 0.000 2.217 292 G HA2 -0.345 3.616 3.960 0.002 0.000 0.246 292 G HA3 -0.345 3.616 3.960 0.002 0.000 0.246 292 G C 0.003 174.872 174.900 -0.053 0.000 0.990 292 G CA 0.520 45.605 45.100 -0.024 0.000 0.627 292 G HN 0.644 nan 8.290 nan 0.000 0.522 293 E N -0.383 119.762 120.200 -0.090 0.000 2.281 293 E HA 0.742 5.093 4.350 0.002 0.000 0.257 293 E C -0.757 175.682 176.600 -0.267 0.000 0.971 293 E CA -1.158 55.161 56.400 -0.134 0.000 0.839 293 E CB 2.442 32.093 29.700 -0.082 0.000 1.238 293 E HN 0.258 nan 8.360 nan 0.000 0.412 294 V N 1.360 121.043 119.914 -0.385 0.000 2.417 294 V HA 0.324 4.445 4.120 0.002 0.000 0.291 294 V C -0.385 175.383 176.094 -0.543 0.000 1.024 294 V CA -0.630 61.244 62.300 -0.710 0.000 0.861 294 V CB 1.164 32.222 31.823 -1.275 0.000 0.985 294 V HN 0.702 nan 8.190 nan 0.000 0.436 295 M N 5.297 124.551 119.600 -0.578 0.000 2.227 295 M HA 0.623 5.104 4.480 0.002 0.000 0.335 295 M C -1.632 174.174 176.300 -0.823 0.000 1.053 295 M CA -0.319 54.691 55.300 -0.483 0.000 0.973 295 M CB 1.071 33.464 32.600 -0.345 0.000 1.623 295 M HN 0.521 nan 8.290 nan 0.000 0.434 296 F N 4.210 123.778 119.950 -0.637 0.000 2.422 296 F HA 0.580 5.108 4.527 0.002 0.000 0.333 296 F C -0.870 174.582 175.800 -0.580 0.000 1.095 296 F CA -0.276 57.329 58.000 -0.659 0.000 1.038 296 F CB 1.023 39.610 39.000 -0.687 0.000 1.156 296 F HN 0.355 nan 8.300 nan 0.000 0.483 297 F N 1.888 121.991 119.950 0.255 0.000 2.507 297 F HA 0.591 5.119 4.527 0.002 0.000 0.325 297 F C -0.355 175.673 175.800 0.381 0.000 1.116 297 F CA -1.007 57.180 58.000 0.311 0.000 0.930 297 F CB 2.024 41.166 39.000 0.237 0.000 1.146 297 F HN 0.151 nan 8.300 nan 0.000 0.447 298 K N 3.217 123.917 120.400 0.499 0.000 2.615 298 K HA 0.412 4.734 4.320 0.002 0.000 0.249 298 K C -0.346 176.455 176.600 0.336 0.000 0.977 298 K CA -0.380 56.139 56.287 0.387 0.000 0.833 298 K CB 0.698 33.395 32.500 0.327 0.000 1.208 298 K HN 0.608 nan 8.250 nan 0.000 0.443 299 D N 1.928 122.473 120.400 0.241 0.000 3.927 299 D HA -0.301 4.340 4.640 0.002 0.000 0.142 299 D C 0.604 176.950 176.300 0.077 0.000 0.830 299 D CA 1.556 55.651 54.000 0.158 0.000 1.091 299 D CB -0.303 40.613 40.800 0.192 0.000 0.495 299 D HN 0.672 nan 8.370 nan 0.000 0.489 300 R N -0.049 120.394 120.500 -0.096 0.000 2.297 300 R HA 0.202 4.543 4.340 0.002 0.000 0.197 300 R C 0.207 176.247 176.300 -0.433 0.000 0.943 300 R CA 0.223 56.110 56.100 -0.355 0.000 1.038 300 R CB 0.101 30.055 30.300 -0.576 0.000 0.957 300 R HN 0.098 nan 8.270 nan 0.000 0.484 301 F N -0.617 119.380 119.950 0.079 0.000 2.507 301 F HA 0.311 4.839 4.527 0.002 0.000 0.327 301 F C -0.034 175.856 175.800 0.150 0.000 1.068 301 F CA -1.654 56.326 58.000 -0.034 0.000 0.965 301 F CB 0.870 39.727 39.000 -0.239 0.000 1.192 301 F HN -0.126 nan 8.300 nan 0.000 0.476 302 Y N -0.031 120.408 120.300 0.231 0.000 2.496 302 Y HA 0.884 5.436 4.550 0.002 0.000 0.331 302 Y C -1.083 174.811 175.900 -0.010 0.000 1.140 302 Y CA -1.793 56.343 58.100 0.060 0.000 1.166 302 Y CB 1.264 39.752 38.460 0.047 0.000 1.249 302 Y HN 0.533 nan 8.280 nan 0.000 0.479 303 M N 4.301 123.931 119.600 0.050 0.000 2.457 303 M HA 0.577 5.059 4.480 0.002 0.000 0.300 303 M C -0.959 175.410 176.300 0.114 0.000 1.141 303 M CA -0.839 54.407 55.300 -0.089 0.000 0.901 303 M CB 2.798 35.252 32.600 -0.242 0.000 1.687 303 M HN 0.911 nan 8.290 nan 0.000 0.449 304 R N 0.494 121.019 120.500 0.042 0.000 2.663 304 R HA 0.535 4.876 4.340 0.002 0.000 0.267 304 R C -1.380 174.963 176.300 0.072 0.000 1.038 304 R CA -0.645 55.544 56.100 0.149 0.000 0.886 304 R CB 1.075 31.471 30.300 0.160 0.000 1.249 304 R HN 0.759 nan 8.270 nan 0.000 0.463 305 T N 0.569 115.222 114.554 0.166 0.000 2.900 305 T HA 0.281 4.632 4.350 0.002 0.000 0.307 305 T C 0.129 174.921 174.700 0.153 0.000 1.065 305 T CA -0.485 61.712 62.100 0.161 0.000 1.105 305 T CB 0.402 69.411 68.868 0.235 0.000 0.979 305 T HN 0.589 nan 8.240 nan 0.000 0.544 306 N N 1.992 120.796 118.700 0.174 0.000 2.718 306 N HA 0.228 4.969 4.740 0.002 0.000 0.260 306 N C -2.441 173.186 175.510 0.195 0.000 1.089 306 N CA -1.728 51.463 53.050 0.235 0.000 1.021 306 N CB 2.095 40.808 38.487 0.376 0.000 1.618 306 N HN 0.280 nan 8.380 nan 0.000 0.554 307 P HA -0.065 nan 4.420 nan 0.000 0.218 307 P C 1.128 178.308 177.300 -0.199 0.000 1.146 307 P CA 1.183 64.205 63.100 -0.131 0.000 0.813 307 P CB 0.022 31.532 31.700 -0.317 0.000 0.778 308 F N -2.438 117.515 119.950 0.006 0.000 2.748 308 F HA 0.034 4.563 4.527 0.002 0.000 0.299 308 F C 0.820 176.392 175.800 -0.381 0.000 1.154 308 F CA 0.298 58.189 58.000 -0.183 0.000 1.446 308 F CB -0.384 38.459 39.000 -0.261 0.000 1.112 308 F HN -0.147 nan 8.300 nan 0.000 0.584 309 Y N 0.277 120.670 120.300 0.154 0.000 2.364 309 Y HA 0.281 4.832 4.550 0.002 0.000 0.340 309 Y C -1.560 174.365 175.900 0.041 0.000 0.975 309 Y CA -2.813 55.339 58.100 0.087 0.000 1.089 309 Y CB 0.969 39.465 38.460 0.059 0.000 1.192 309 Y HN -0.279 nan 8.280 nan 0.000 0.454 310 P HA -0.120 nan 4.420 nan 0.000 0.216 310 P C 0.315 177.664 177.300 0.081 0.000 1.153 310 P CA 1.671 64.822 63.100 0.085 0.000 0.848 310 P CB 0.672 32.408 31.700 0.061 0.000 0.787 311 E N -1.104 119.137 120.200 0.068 0.000 2.057 311 E HA 0.216 4.567 4.350 0.002 0.000 0.191 311 E C 0.317 176.896 176.600 -0.036 0.000 0.959 311 E CA 0.306 56.721 56.400 0.024 0.000 0.828 311 E CB 0.307 29.995 29.700 -0.021 0.000 0.800 311 E HN -0.091 nan 8.360 nan 0.000 0.460 312 V N 0.550 120.402 119.914 -0.103 0.000 3.108 312 V HA 0.069 4.190 4.120 0.002 0.000 0.287 312 V C -1.845 174.077 176.094 -0.287 0.000 1.436 312 V CA -0.849 61.300 62.300 -0.251 0.000 1.001 312 V CB 2.115 33.542 31.823 -0.659 0.000 1.141 312 V HN 0.195 nan 8.190 nan 0.000 0.443 313 E N 3.791 123.797 120.200 -0.322 0.000 2.257 313 E HA 0.442 4.794 4.350 0.002 0.000 0.278 313 E C -1.398 174.887 176.600 -0.526 0.000 1.049 313 E CA -0.428 55.606 56.400 -0.610 0.000 0.876 313 E CB 1.299 30.787 29.700 -0.353 0.000 1.035 313 E HN 0.516 nan 8.360 nan 0.000 0.419 314 L N 5.720 126.569 121.223 -0.623 0.000 2.356 314 L HA 0.587 4.928 4.340 0.002 0.000 0.277 314 L C -1.331 175.131 176.870 -0.681 0.000 0.996 314 L CA -0.341 54.117 54.840 -0.636 0.000 0.822 314 L CB 1.536 43.267 42.059 -0.548 0.000 1.256 314 L HN 0.513 nan 8.230 nan 0.000 0.413 315 N N 2.894 121.051 118.700 -0.904 0.000 3.106 315 N HA 0.437 5.178 4.740 0.002 0.000 0.253 315 N C -1.466 173.772 175.510 -0.453 0.000 1.506 315 N CA -0.534 52.135 53.050 -0.635 0.000 0.876 315 N CB 1.153 39.370 38.487 -0.451 0.000 1.452 315 N HN 0.417 nan 8.380 nan 0.000 0.542 316 F N 1.563 121.438 119.950 -0.126 0.000 2.484 316 F HA 0.283 4.811 4.527 0.002 0.000 0.360 316 F C 2.222 178.066 175.800 0.074 0.000 1.101 316 F CA -0.271 57.642 58.000 -0.146 0.000 1.251 316 F CB 0.457 39.331 39.000 -0.210 0.000 1.132 316 F HN 0.442 nan 8.300 nan 0.000 0.570 317 I N 1.144 121.924 120.570 0.350 0.000 2.248 317 I HA -0.356 3.815 4.170 0.002 0.000 0.248 317 I C 2.295 178.523 176.117 0.185 0.000 1.107 317 I CA 1.699 63.235 61.300 0.394 0.000 1.373 317 I CB -0.481 37.691 38.000 0.287 0.000 1.055 317 I HN 0.702 nan 8.210 nan 0.000 0.418 318 S N -0.022 115.729 115.700 0.084 0.000 2.474 318 S HA -0.073 4.399 4.470 0.002 0.000 0.235 318 S C 1.931 176.497 174.600 -0.057 0.000 0.997 318 S CA 0.622 58.822 58.200 -0.001 0.000 0.949 318 S CB -0.732 62.429 63.200 -0.064 0.000 0.766 318 S HN 0.265 nan 8.310 nan 0.000 0.517 319 V N 0.786 120.621 119.914 -0.133 0.000 2.380 319 V HA -0.189 3.932 4.120 0.002 0.000 0.251 319 V C 1.947 177.731 176.094 -0.517 0.000 1.063 319 V CA 2.115 64.207 62.300 -0.348 0.000 1.055 319 V CB -0.827 30.659 31.823 -0.562 0.000 0.657 319 V HN 0.628 nan 8.190 nan 0.000 0.455 320 F N -3.152 116.564 119.950 -0.391 0.000 2.453 320 F HA 0.161 4.690 4.527 0.002 0.000 0.284 320 F C 0.878 176.209 175.800 -0.782 0.000 1.065 320 F CA -0.005 57.476 58.000 -0.866 0.000 1.411 320 F CB 0.348 38.259 39.000 -1.816 0.000 1.131 320 F HN 0.144 nan 8.300 nan 0.000 0.582 321 W N 1.259 122.623 121.300 0.106 0.000 2.237 321 W HA 0.320 4.981 4.660 0.002 0.000 0.289 321 W C -2.496 173.947 176.519 -0.128 0.000 0.988 321 W CA -2.082 55.246 57.345 -0.029 0.000 1.671 321 W CB -0.390 28.998 29.460 -0.118 0.000 1.746 321 W HN -0.115 nan 8.180 nan 0.000 0.380 322 P HA -0.233 nan 4.420 nan 0.000 0.219 322 P C 1.808 178.978 177.300 -0.216 0.000 1.146 322 P CA 2.018 65.075 63.100 -0.072 0.000 0.808 322 P CB 0.284 31.951 31.700 -0.055 0.000 0.779 323 Q N -0.929 118.737 119.800 -0.224 0.000 2.432 323 Q HA 0.035 4.376 4.340 0.002 0.000 0.205 323 Q C 0.791 176.577 176.000 -0.357 0.000 0.945 323 Q CA 0.368 56.013 55.803 -0.264 0.000 0.924 323 Q CB -0.702 27.941 28.738 -0.160 0.000 1.016 323 Q HN 0.311 nan 8.270 nan 0.000 0.503 324 L N 3.902 124.852 121.223 -0.455 0.000 2.461 324 L HA 0.156 4.497 4.340 0.002 0.000 0.272 324 L C -1.675 174.798 176.870 -0.663 0.000 1.197 324 L CA -1.446 52.896 54.840 -0.829 0.000 0.836 324 L CB -0.119 41.480 42.059 -0.766 0.000 1.105 324 L HN 0.044 nan 8.230 nan 0.000 0.477 325 P HA 0.061 nan 4.420 nan 0.000 0.275 325 P C -1.063 176.030 177.300 -0.346 0.000 1.266 325 P CA -0.558 62.262 63.100 -0.467 0.000 0.793 325 P CB 0.564 32.001 31.700 -0.438 0.000 1.074 326 N N -0.955 117.617 118.700 -0.214 0.000 2.499 326 N HA 0.401 5.143 4.740 0.002 0.000 0.281 326 N C 0.104 175.549 175.510 -0.108 0.000 1.098 326 N CA 0.802 53.759 53.050 -0.155 0.000 0.979 326 N CB -0.207 38.208 38.487 -0.119 0.000 1.121 326 N HN 0.764 nan 8.380 nan 0.000 0.466 327 G N 2.482 111.239 108.800 -0.072 0.000 2.623 327 G HA2 -0.192 3.769 3.960 0.002 0.000 0.281 327 G HA3 -0.192 3.769 3.960 0.002 0.000 0.281 327 G C -0.393 174.501 174.900 -0.011 0.000 1.087 327 G CA -0.193 44.899 45.100 -0.013 0.000 1.244 327 G HN 0.541 nan 8.290 nan 0.000 0.544 328 L N -0.169 121.041 121.223 -0.022 0.000 2.452 328 L HA 0.406 4.747 4.340 0.002 0.000 0.267 328 L C 1.492 178.425 176.870 0.105 0.000 1.188 328 L CA -0.094 54.742 54.840 -0.007 0.000 0.821 328 L CB 0.790 42.774 42.059 -0.125 0.000 1.102 328 L HN 0.516 nan 8.230 nan 0.000 0.470 329 E N 0.882 121.180 120.200 0.164 0.000 2.399 329 E HA 0.352 4.704 4.350 0.002 0.000 0.205 329 E C -0.277 176.448 176.600 0.209 0.000 0.906 329 E CA 0.039 56.556 56.400 0.195 0.000 0.998 329 E CB 1.102 30.930 29.700 0.213 0.000 1.002 329 E HN 0.700 nan 8.360 nan 0.000 0.501 330 A N 0.569 123.538 122.820 0.248 0.000 2.608 330 A HA 0.816 5.138 4.320 0.002 0.000 0.292 330 A C -1.753 176.017 177.584 0.311 0.000 1.066 330 A CA -0.182 51.987 52.037 0.221 0.000 0.676 330 A CB 1.593 20.643 19.000 0.084 0.000 1.277 330 A HN 0.067 nan 8.150 nan 0.000 0.413 331 A N 0.178 123.128 122.820 0.217 0.000 2.540 331 A HA 0.823 5.145 4.320 0.002 0.000 0.297 331 A C -1.220 176.424 177.584 0.101 0.000 1.056 331 A CA -0.180 51.905 52.037 0.080 0.000 0.700 331 A CB 0.847 19.795 19.000 -0.087 0.000 1.280 331 A HN 2.267 nan 8.150 nan 0.000 0.398 332 Y N -0.583 119.652 120.300 -0.109 0.000 2.588 332 Y HA 0.801 5.352 4.550 0.002 0.000 0.343 332 Y C -0.649 175.179 175.900 -0.120 0.000 1.065 332 Y CA -0.978 57.056 58.100 -0.111 0.000 1.038 332 Y CB 1.200 39.586 38.460 -0.123 0.000 1.297 332 Y HN 0.701 nan 8.280 nan 0.000 0.467 333 E N 2.242 122.449 120.200 0.012 0.000 2.174 333 E HA 0.297 4.649 4.350 0.002 0.000 0.282 333 E C -1.787 174.947 176.600 0.223 0.000 0.992 333 E CA -0.881 55.507 56.400 -0.019 0.000 0.803 333 E CB 0.778 30.475 29.700 -0.005 0.000 1.090 333 E HN 0.580 nan 8.360 nan 0.000 0.396 334 F N 5.164 125.097 119.950 -0.029 0.000 2.334 334 F HA 0.393 4.921 4.527 0.002 0.000 0.365 334 F C 0.603 176.419 175.800 0.027 0.000 1.124 334 F CA -1.131 56.909 58.000 0.066 0.000 1.166 334 F CB 0.101 39.148 39.000 0.078 0.000 1.355 334 F HN 0.648 nan 8.300 nan 0.000 0.532 335 A N 3.645 126.565 122.820 0.167 0.000 1.902 335 A HA -0.203 4.118 4.320 0.002 0.000 0.217 335 A C 2.103 179.599 177.584 -0.147 0.000 1.181 335 A CA 1.861 53.902 52.037 0.008 0.000 0.623 335 A CB -0.703 18.342 19.000 0.074 0.000 0.818 335 A HN 0.640 nan 8.150 nan 0.000 0.443 336 D N -0.703 119.530 120.400 -0.278 0.000 2.221 336 D HA -0.124 4.518 4.640 0.002 0.000 0.204 336 D C 1.869 177.898 176.300 -0.452 0.000 0.982 336 D CA 1.023 54.825 54.000 -0.330 0.000 0.857 336 D CB -0.129 40.533 40.800 -0.231 0.000 0.934 336 D HN 0.433 nan 8.370 nan 0.000 0.475 337 R N -0.268 119.797 120.500 -0.726 0.000 2.393 337 R HA 0.048 4.389 4.340 0.002 0.000 0.244 337 R C -0.158 176.022 176.300 -0.200 0.000 0.920 337 R CA 0.173 56.028 56.100 -0.408 0.000 1.076 337 R CB 0.337 30.397 30.300 -0.400 0.000 1.119 337 R HN -0.072 nan 8.270 nan 0.000 0.524 338 D N 1.613 121.908 120.400 -0.174 0.000 2.686 338 D HA -0.223 4.419 4.640 0.002 0.000 0.235 338 D C -0.981 175.277 176.300 -0.070 0.000 1.160 338 D CA 1.150 55.098 54.000 -0.088 0.000 0.645 338 D CB -0.618 40.148 40.800 -0.057 0.000 1.039 338 D HN 0.415 nan 8.370 nan 0.000 0.423 339 E N -0.699 119.453 120.200 -0.080 0.000 2.272 339 E HA 0.583 4.934 4.350 0.002 0.000 0.269 339 E C -1.125 175.382 176.600 -0.154 0.000 0.877 339 E CA -1.017 55.331 56.400 -0.086 0.000 0.755 339 E CB 1.804 31.483 29.700 -0.036 0.000 1.192 339 E HN -0.012 nan 8.360 nan 0.000 0.422 340 V N 3.750 123.499 119.914 -0.274 0.000 2.555 340 V HA 0.546 4.668 4.120 0.002 0.000 0.302 340 V C -0.479 175.204 176.094 -0.685 0.000 1.038 340 V CA -0.664 61.334 62.300 -0.503 0.000 0.887 340 V CB 1.844 33.327 31.823 -0.565 0.000 0.991 340 V HN 0.639 nan 8.190 nan 0.000 0.434 341 R N 3.317 123.328 120.500 -0.817 0.000 2.534 341 R HA 0.672 5.013 4.340 0.002 0.000 0.301 341 R C -1.675 174.263 176.300 -0.603 0.000 0.961 341 R CA -0.328 55.395 56.100 -0.628 0.000 0.871 341 R CB 1.949 31.994 30.300 -0.425 0.000 1.170 341 R HN 0.518 nan 8.270 nan 0.000 0.446 342 F N 2.409 122.215 119.950 -0.241 0.000 2.495 342 F HA 0.517 5.046 4.527 0.002 0.000 0.327 342 F C -0.449 175.312 175.800 -0.066 0.000 1.103 342 F CA -0.718 57.209 58.000 -0.121 0.000 0.949 342 F CB 1.178 39.993 39.000 -0.308 0.000 1.142 342 F HN 0.279 nan 8.300 nan 0.000 0.457 343 F N 1.898 122.035 119.950 0.312 0.000 2.520 343 F HA 0.627 5.155 4.527 0.002 0.000 0.322 343 F C -0.388 175.563 175.800 0.252 0.000 1.103 343 F CA -1.025 57.149 58.000 0.290 0.000 0.926 343 F CB 2.248 41.333 39.000 0.141 0.000 1.154 343 F HN 0.245 nan 8.300 nan 0.000 0.453 344 K N 2.020 122.688 120.400 0.447 0.000 2.553 344 K HA 0.638 4.960 4.320 0.002 0.000 0.250 344 K C 0.171 176.926 176.600 0.258 0.000 0.953 344 K CA 0.203 56.674 56.287 0.308 0.000 0.800 344 K CB 1.570 34.215 32.500 0.241 0.000 1.243 344 K HN 0.860 nan 8.250 nan 0.000 0.435 345 G N 3.686 112.596 108.800 0.183 0.000 2.574 345 G HA2 -0.410 3.552 3.960 0.002 0.000 0.286 345 G HA3 -0.410 3.552 3.960 0.002 0.000 0.286 345 G C 0.136 175.090 174.900 0.089 0.000 1.212 345 G CA 0.401 45.582 45.100 0.135 0.000 0.979 345 G HN 0.978 nan 8.290 nan 0.000 0.557 346 N N 0.587 119.307 118.700 0.032 0.000 2.313 346 N HA 0.179 4.920 4.740 0.002 0.000 0.207 346 N C 0.231 175.661 175.510 -0.133 0.000 1.141 346 N CA 0.280 53.255 53.050 -0.125 0.000 0.830 346 N CB 0.345 38.794 38.487 -0.063 0.000 1.008 346 N HN 0.572 nan 8.380 nan 0.000 0.481 347 K N 0.561 120.938 120.400 -0.037 0.000 2.340 347 K HA 0.384 4.705 4.320 0.002 0.000 0.244 347 K C -1.408 175.132 176.600 -0.099 0.000 0.973 347 K CA -0.812 55.378 56.287 -0.162 0.000 0.828 347 K CB 1.582 33.867 32.500 -0.358 0.000 1.226 347 K HN 0.157 nan 8.250 nan 0.000 0.437 348 Y N -2.001 117.971 120.300 -0.548 0.000 2.597 348 Y HA 0.605 5.156 4.550 0.002 0.000 0.340 348 Y C -1.949 173.624 175.900 -0.545 0.000 1.097 348 Y CA -1.318 56.455 58.100 -0.546 0.000 1.037 348 Y CB 1.313 39.165 38.460 -1.012 0.000 1.305 348 Y HN 0.528 nan 8.280 nan 0.000 0.463 349 W N 2.212 123.206 121.300 -0.510 0.000 2.785 349 W HA 0.800 5.461 4.660 0.002 0.000 0.333 349 W C -0.830 175.229 176.519 -0.766 0.000 1.062 349 W CA -1.234 55.760 57.345 -0.585 0.000 1.233 349 W CB 2.549 31.835 29.460 -0.289 0.000 1.413 349 W HN 0.982 nan 8.180 nan 0.000 0.489 350 A N 2.002 124.143 122.820 -1.132 0.000 2.320 350 A HA 0.881 5.203 4.320 0.002 0.000 0.334 350 A C -1.284 176.040 177.584 -0.434 0.000 1.147 350 A CA -0.563 50.988 52.037 -0.811 0.000 0.820 350 A CB 1.901 20.282 19.000 -1.032 0.000 1.218 350 A HN 0.388 nan 8.150 nan 0.000 0.482 351 V N 0.878 120.623 119.914 -0.281 0.000 2.891 351 V HA 0.428 4.549 4.120 0.002 0.000 0.304 351 V C -0.917 175.145 176.094 -0.053 0.000 1.171 351 V CA -0.405 61.813 62.300 -0.137 0.000 0.943 351 V CB 2.100 33.757 31.823 -0.275 0.000 1.037 351 V HN 1.012 nan 8.190 nan 0.000 0.427 352 Q N 2.773 122.606 119.800 0.056 0.000 2.339 352 Q HA 0.580 4.921 4.340 0.002 0.000 0.268 352 Q C 0.693 176.765 176.000 0.120 0.000 1.027 352 Q CA 0.561 56.398 55.803 0.058 0.000 0.759 352 Q CB 1.561 30.322 28.738 0.039 0.000 1.244 352 Q HN 1.300 nan 8.270 nan 0.000 0.464 353 G N 2.873 111.742 108.800 0.114 0.000 2.651 353 G HA2 -0.423 3.539 3.960 0.002 0.000 0.315 353 G HA3 -0.423 3.539 3.960 0.002 0.000 0.315 353 G C 0.421 175.471 174.900 0.250 0.000 1.258 353 G CA 0.751 45.919 45.100 0.113 0.000 1.002 353 G HN 0.723 nan 8.290 nan 0.000 0.551 354 Q N 1.683 121.548 119.800 0.109 0.000 2.403 354 Q HA 0.102 4.444 4.340 0.002 0.000 0.203 354 Q C 0.544 176.668 176.000 0.206 0.000 0.932 354 Q CA 0.567 56.397 55.803 0.046 0.000 0.945 354 Q CB 0.019 28.741 28.738 -0.027 0.000 1.045 354 Q HN 0.656 nan 8.270 nan 0.000 0.511 355 N N -0.794 118.069 118.700 0.272 0.000 2.342 355 N HA 0.228 4.970 4.740 0.002 0.000 0.293 355 N C -0.824 174.834 175.510 0.246 0.000 1.026 355 N CA -0.535 52.654 53.050 0.232 0.000 0.857 355 N CB 1.674 40.246 38.487 0.143 0.000 1.256 355 N HN -0.275 nan 8.380 nan 0.000 0.484 356 V N 1.914 121.965 119.914 0.228 0.000 2.607 356 V HA 0.225 4.347 4.120 0.002 0.000 0.289 356 V C 0.542 176.717 176.094 0.135 0.000 1.053 356 V CA -0.814 61.579 62.300 0.154 0.000 0.996 356 V CB 0.918 32.838 31.823 0.162 0.000 0.995 356 V HN 0.527 nan 8.190 nan 0.000 0.476 357 L N 3.402 124.699 121.223 0.124 0.000 2.466 357 L HA 0.410 4.751 4.340 0.002 0.000 0.257 357 L C 1.045 178.077 176.870 0.270 0.000 1.189 357 L CA 0.479 55.441 54.840 0.204 0.000 0.813 357 L CB -0.283 41.941 42.059 0.274 0.000 1.118 357 L HN 0.942 nan 8.230 nan 0.000 0.471 358 H N -0.647 118.518 119.070 0.159 0.000 2.581 358 H HA 0.483 5.041 4.556 0.002 0.000 0.369 358 H C 1.332 176.608 175.328 -0.087 0.000 1.351 358 H CA -0.257 55.821 56.048 0.051 0.000 1.434 358 H CB 0.111 nan 29.762 nan 0.000 1.558 358 H HN 1.035 nan 8.280 nan 0.000 0.608 359 G N -1.798 106.907 108.800 -0.158 0.000 2.284 359 G HA2 -0.224 3.738 3.960 0.002 0.000 0.261 359 G HA3 -0.224 3.738 3.960 0.002 0.000 0.261 359 G C 0.178 174.757 174.900 -0.535 0.000 0.997 359 G CA 0.898 45.791 45.100 -0.345 0.000 0.621 359 G HN 0.973 nan 8.290 nan 0.000 0.534 360 Y N 2.334 122.484 120.300 -0.249 0.000 2.334 360 Y HA 0.538 5.089 4.550 0.002 0.000 0.328 360 Y C -1.360 174.300 175.900 -0.400 0.000 1.130 360 Y CA -1.869 55.963 58.100 -0.447 0.000 1.163 360 Y CB 1.107 39.306 38.460 -0.435 0.000 1.207 360 Y HN 0.024 nan 8.280 nan 0.000 0.471 361 P HA 0.204 nan 4.420 nan 0.000 0.274 361 P C -1.288 175.640 177.300 -0.620 0.000 1.231 361 P CA -0.496 62.005 63.100 -0.998 0.000 0.790 361 P CB 1.215 32.124 31.700 -1.318 0.000 0.951 362 K N 1.092 121.107 120.400 -0.642 0.000 2.267 362 K HA 0.266 4.587 4.320 0.002 0.000 0.246 362 K C 0.027 176.503 176.600 -0.207 0.000 0.954 362 K CA -0.831 55.211 56.287 -0.408 0.000 0.824 362 K CB 1.614 33.866 32.500 -0.413 0.000 1.167 362 K HN 0.555 nan 8.250 nan 0.000 0.431 363 D N 2.038 122.384 120.400 -0.090 0.000 2.312 363 D HA 0.070 4.711 4.640 0.002 0.000 0.248 363 D C 1.008 177.321 176.300 0.021 0.000 1.086 363 D CA -0.444 53.523 54.000 -0.054 0.000 0.948 363 D CB 1.147 41.927 40.800 -0.033 0.000 1.162 363 D HN 0.589 nan 8.370 nan 0.000 0.446 364 I N -1.963 118.507 120.570 -0.166 0.000 2.876 364 I HA -0.085 4.087 4.170 0.002 0.000 0.264 364 I C 1.517 177.610 176.117 -0.040 0.000 1.204 364 I CA 0.011 61.286 61.300 -0.041 0.000 1.485 364 I CB -0.471 37.394 38.000 -0.226 0.000 1.103 364 I HN 0.277 nan 8.210 nan 0.000 0.446 365 Y N 2.617 122.992 120.300 0.125 0.000 2.133 365 Y HA -0.195 4.357 4.550 0.002 0.000 0.287 365 Y C 3.201 179.118 175.900 0.028 0.000 1.134 365 Y CA 1.534 59.678 58.100 0.074 0.000 1.133 365 Y CB -0.696 37.785 38.460 0.036 0.000 0.987 365 Y HN 0.276 nan 8.280 nan 0.000 0.502 366 S N -0.989 114.796 115.700 0.142 0.000 2.402 366 S HA -0.144 4.328 4.470 0.002 0.000 0.229 366 S C 1.915 176.498 174.600 -0.027 0.000 1.021 366 S CA 1.259 59.491 58.200 0.052 0.000 0.974 366 S CB -0.611 62.608 63.200 0.031 0.000 0.800 366 S HN 0.286 nan 8.310 nan 0.000 0.484 367 S N 0.618 116.268 115.700 -0.083 0.000 2.406 367 S HA 0.306 4.777 4.470 0.002 0.000 0.224 367 S C 1.002 175.229 174.600 -0.623 0.000 1.030 367 S CA 0.700 58.706 58.200 -0.323 0.000 0.958 367 S CB -0.271 62.716 63.200 -0.356 0.000 0.811 367 S HN 0.598 nan 8.310 nan 0.000 0.489 368 F N 0.008 119.801 119.950 -0.261 0.000 2.752 368 F HA 0.374 4.902 4.527 0.002 0.000 0.310 368 F C 1.692 177.251 175.800 -0.403 0.000 1.097 368 F CA 0.228 57.886 58.000 -0.568 0.000 1.238 368 F CB 0.205 38.617 39.000 -0.981 0.000 1.061 368 F HN 0.255 nan 8.300 nan 0.000 0.591 369 G N 0.763 109.505 108.800 -0.096 0.000 2.137 369 G HA2 -0.290 3.672 3.960 0.002 0.000 0.237 369 G HA3 -0.290 3.672 3.960 0.002 0.000 0.237 369 G C 0.052 174.844 174.900 -0.180 0.000 1.002 369 G CA -0.567 44.493 45.100 -0.066 0.000 0.702 369 G HN 0.115 nan 8.290 nan 0.000 0.515 370 F N 1.676 121.514 119.950 -0.187 0.000 2.553 370 F HA 0.382 4.910 4.527 0.002 0.000 0.356 370 F C -0.467 175.302 175.800 -0.051 0.000 1.142 370 F CA -1.274 56.503 58.000 -0.373 0.000 1.322 370 F CB 0.312 39.052 39.000 -0.435 0.000 1.126 370 F HN -0.010 nan 8.300 nan 0.000 0.599 371 P HA 0.163 nan 4.420 nan 0.000 0.274 371 P C 0.353 177.663 177.300 0.015 0.000 1.237 371 P CA -0.260 62.894 63.100 0.089 0.000 0.793 371 P CB 0.462 32.254 31.700 0.152 0.000 0.977 372 R N 1.016 121.390 120.500 -0.211 0.000 2.241 372 R HA -0.108 4.233 4.340 0.002 0.000 0.224 372 R C 1.962 178.173 176.300 -0.148 0.000 1.101 372 R CA 2.409 58.233 56.100 -0.460 0.000 0.995 372 R CB -2.364 nan 30.300 nan 0.000 0.870 372 R HN 0.776 nan 8.270 nan 0.000 0.463 373 T N -2.232 112.312 114.554 -0.016 0.000 2.929 373 T HA 0.043 4.394 4.350 0.002 0.000 0.271 373 T C 0.954 175.700 174.700 0.077 0.000 1.085 373 T CA 0.818 62.946 62.100 0.047 0.000 1.125 373 T CB -0.369 68.550 68.868 0.083 0.000 0.874 373 T HN 0.164 nan 8.240 nan 0.000 0.494 374 V N 2.844 122.813 119.914 0.092 0.000 2.405 374 V HA 0.211 4.332 4.120 0.002 0.000 0.264 374 V C 1.025 177.161 176.094 0.070 0.000 1.048 374 V CA -0.375 61.931 62.300 0.010 0.000 0.966 374 V CB 0.856 32.567 31.823 -0.186 0.000 1.015 374 V HN 0.318 nan 8.190 nan 0.000 0.477 375 K N 3.640 124.077 120.400 0.062 0.000 2.334 375 K HA 0.183 4.504 4.320 0.002 0.000 0.195 375 K C 0.586 177.303 176.600 0.195 0.000 1.045 375 K CA 0.589 56.979 56.287 0.172 0.000 1.004 375 K CB 0.262 32.892 32.500 0.218 0.000 0.837 375 K HN 0.956 nan 8.250 nan 0.000 0.510 376 H N -1.310 117.715 119.070 -0.074 0.000 3.014 376 H HA 0.374 4.931 4.556 0.002 0.000 0.337 376 H C -0.927 174.295 175.328 -0.176 0.000 1.320 376 H CA -1.331 54.657 56.048 -0.100 0.000 1.128 376 H CB 0.628 30.384 29.762 -0.009 0.000 1.862 376 H HN -0.067 nan 8.280 nan 0.000 0.536 377 I N -0.582 119.868 120.570 -0.200 0.000 2.460 377 I HA 0.368 4.539 4.170 0.002 0.000 0.298 377 I C -0.147 175.956 176.117 -0.024 0.000 0.989 377 I CA -0.375 60.765 61.300 -0.267 0.000 1.173 377 I CB 1.761 39.481 38.000 -0.467 0.000 1.338 377 I HN 0.371 nan 8.210 nan 0.000 0.456 378 D N 4.661 125.064 120.400 0.007 0.000 2.213 378 D HA 0.319 4.960 4.640 0.002 0.000 0.205 378 D C 0.480 176.856 176.300 0.127 0.000 0.961 378 D CA 1.349 55.416 54.000 0.112 0.000 0.853 378 D CB 0.469 41.331 40.800 0.104 0.000 0.967 378 D HN 0.777 nan 8.370 nan 0.000 0.496 379 A N -0.755 122.149 122.820 0.139 0.000 2.567 379 A HA 0.731 5.052 4.320 0.002 0.000 0.291 379 A C -1.763 175.924 177.584 0.171 0.000 1.048 379 A CA -0.102 52.014 52.037 0.132 0.000 0.661 379 A CB 1.131 20.172 19.000 0.068 0.000 1.288 379 A HN 0.127 nan 8.150 nan 0.000 0.424 380 A N 0.511 123.368 122.820 0.061 0.000 2.589 380 A HA 0.809 5.130 4.320 0.002 0.000 0.296 380 A C -1.459 176.030 177.584 -0.158 0.000 1.062 380 A CA -0.285 51.677 52.037 -0.124 0.000 0.686 380 A CB 1.388 20.190 19.000 -0.331 0.000 1.282 380 A HN 2.372 nan 8.150 nan 0.000 0.404 381 L N -1.130 119.902 121.223 -0.319 0.000 2.466 381 L HA 0.881 5.222 4.340 0.002 0.000 0.258 381 L C -0.877 175.761 176.870 -0.386 0.000 0.973 381 L CA -0.497 54.178 54.840 -0.275 0.000 0.826 381 L CB 0.986 42.873 42.059 -0.287 0.000 1.372 381 L HN 0.614 nan 8.230 nan 0.000 0.409 382 S N 1.144 116.718 115.700 -0.210 0.000 2.437 382 S HA 0.347 4.818 4.470 0.002 0.000 0.305 382 S C -0.373 174.240 174.600 0.021 0.000 1.109 382 S CA -0.362 57.753 58.200 -0.141 0.000 1.099 382 S CB 0.875 64.089 63.200 0.024 0.000 1.004 382 S HN 0.779 nan 8.310 nan 0.000 0.475 383 E N 3.162 123.402 120.200 0.066 0.000 2.257 383 E HA 0.080 4.432 4.350 0.002 0.000 0.278 383 E C 0.975 177.672 176.600 0.160 0.000 1.049 383 E CA -0.044 56.444 56.400 0.147 0.000 0.876 383 E CB 0.608 30.456 29.700 0.246 0.000 1.035 383 E HN 0.794 nan 8.360 nan 0.000 0.419 384 E N 3.574 123.875 120.200 0.168 0.000 2.049 384 E HA -0.282 4.069 4.350 0.002 0.000 0.198 384 E C 0.933 177.654 176.600 0.202 0.000 1.007 384 E CA 2.142 58.652 56.400 0.184 0.000 0.809 384 E CB 0.077 29.866 29.700 0.148 0.000 0.749 384 E HN 0.683 nan 8.360 nan 0.000 0.450 385 N N -1.099 117.704 118.700 0.172 0.000 2.370 385 N HA -0.045 4.697 4.740 0.002 0.000 0.198 385 N C 0.687 176.304 175.510 0.179 0.000 1.156 385 N CA 1.020 54.167 53.050 0.163 0.000 0.839 385 N CB 0.528 39.086 38.487 0.118 0.000 0.989 385 N HN 0.174 nan 8.380 nan 0.000 0.468 386 T N -6.172 108.503 114.554 0.201 0.000 2.966 386 T HA 0.337 4.689 4.350 0.002 0.000 0.254 386 T C 1.436 176.267 174.700 0.219 0.000 0.961 386 T CA 0.230 62.444 62.100 0.190 0.000 0.915 386 T CB -0.236 68.725 68.868 0.155 0.000 1.186 386 T HN 0.218 nan 8.240 nan 0.000 0.505 387 G N 2.480 111.392 108.800 0.186 0.000 2.179 387 G HA2 -0.229 3.732 3.960 0.002 0.000 0.257 387 G HA3 -0.229 3.732 3.960 0.002 0.000 0.257 387 G C -0.145 174.629 174.900 -0.209 0.000 1.010 387 G CA 0.156 45.203 45.100 -0.088 0.000 0.736 387 G HN 0.599 nan 8.290 nan 0.000 0.513 388 K N 1.075 121.406 120.400 -0.114 0.000 2.234 388 K HA 0.496 4.818 4.320 0.002 0.000 0.277 388 K C -0.016 176.393 176.600 -0.319 0.000 1.038 388 K CA -0.154 55.993 56.287 -0.233 0.000 0.888 388 K CB 1.443 33.833 32.500 -0.184 0.000 1.091 388 K HN 0.121 nan 8.250 nan 0.000 0.467 389 T N 3.416 117.683 114.554 -0.478 0.000 2.767 389 T HA 0.340 4.691 4.350 0.002 0.000 0.284 389 T C -0.555 173.636 174.700 -0.848 0.000 0.973 389 T CA -0.418 61.252 62.100 -0.717 0.000 0.996 389 T CB 0.125 68.427 68.868 -0.944 0.000 0.927 389 T HN 0.195 nan 8.240 nan 0.000 0.456 390 Y N 2.613 122.499 120.300 -0.689 0.000 2.367 390 Y HA 0.482 5.034 4.550 0.002 0.000 0.342 390 Y C -0.283 175.178 175.900 -0.733 0.000 0.979 390 Y CA -1.281 56.489 58.100 -0.550 0.000 1.161 390 Y CB 0.346 38.590 38.460 -0.360 0.000 1.155 390 Y HN 0.530 nan 8.280 nan 0.000 0.503 391 F N 3.920 123.720 119.950 -0.251 0.000 2.411 391 F HA 0.435 4.964 4.527 0.002 0.000 0.352 391 F C -0.669 175.052 175.800 -0.132 0.000 1.123 391 F CA -1.159 56.721 58.000 -0.199 0.000 1.044 391 F CB 0.460 39.389 39.000 -0.119 0.000 1.135 391 F HN 0.272 nan 8.300 nan 0.000 0.461 392 F N 2.885 122.964 119.950 0.215 0.000 2.410 392 F HA 0.600 5.128 4.527 0.002 0.000 0.349 392 F C -0.212 175.655 175.800 0.112 0.000 1.117 392 F CA -0.932 57.187 58.000 0.199 0.000 1.104 392 F CB 1.351 40.403 39.000 0.086 0.000 1.122 392 F HN -0.003 nan 8.300 nan 0.000 0.483 393 V N 4.060 124.146 119.914 0.286 0.000 2.445 393 V HA 0.632 4.754 4.120 0.002 0.000 0.283 393 V C 0.438 176.607 176.094 0.126 0.000 1.014 393 V CA -0.503 61.865 62.300 0.113 0.000 0.852 393 V CB 0.402 32.302 31.823 0.128 0.000 1.021 393 V HN 1.158 nan 8.190 nan 0.000 0.435 394 A N 5.119 127.980 122.820 0.068 0.000 5.308 394 A HA -0.339 3.983 4.320 0.002 0.000 0.321 394 A C 1.342 179.006 177.584 0.133 0.000 1.849 394 A CA 2.123 54.213 52.037 0.088 0.000 0.713 394 A CB -1.446 17.599 19.000 0.075 0.000 1.360 394 A HN 1.527 nan 8.150 nan 0.000 0.384 395 N N 0.103 118.885 118.700 0.136 0.000 2.449 395 N HA 0.253 4.995 4.740 0.002 0.000 0.191 395 N C 0.278 175.896 175.510 0.180 0.000 1.161 395 N CA 0.710 53.862 53.050 0.170 0.000 0.863 395 N CB 0.012 38.595 38.487 0.160 0.000 0.980 395 N HN 0.668 nan 8.380 nan 0.000 0.458 396 K N 0.074 120.591 120.400 0.196 0.000 2.395 396 K HA 0.342 4.663 4.320 0.002 0.000 0.245 396 K C -1.541 175.243 176.600 0.306 0.000 1.017 396 K CA -0.996 55.395 56.287 0.174 0.000 0.852 396 K CB 1.654 34.175 32.500 0.035 0.000 1.311 396 K HN 0.172 nan 8.250 nan 0.000 0.452 397 Y N -1.879 118.432 120.300 0.018 0.000 2.562 397 Y HA 0.669 5.220 4.550 0.002 0.000 0.345 397 Y C -1.962 173.927 175.900 -0.018 0.000 1.045 397 Y CA -1.267 56.829 58.100 -0.007 0.000 1.028 397 Y CB 1.105 39.397 38.460 -0.280 0.000 1.297 397 Y HN 0.507 nan 8.280 nan 0.000 0.463 398 W N 2.178 123.446 121.300 -0.053 0.000 2.781 398 W HA 0.742 5.404 4.660 0.002 0.000 0.345 398 W C -0.599 175.687 176.519 -0.388 0.000 1.085 398 W CA -1.061 56.190 57.345 -0.156 0.000 1.198 398 W CB 1.911 31.369 29.460 -0.004 0.000 1.423 398 W HN 0.584 nan 8.180 nan 0.000 0.532 399 R N 2.150 122.228 120.500 -0.703 0.000 2.437 399 R HA 0.401 4.742 4.340 0.002 0.000 0.310 399 R C -1.736 174.292 176.300 -0.453 0.000 0.955 399 R CA -0.900 54.683 56.100 -0.861 0.000 0.851 399 R CB 1.263 30.715 30.300 -1.414 0.000 1.161 399 R HN 0.639 nan 8.270 nan 0.000 0.446 400 Y N 2.883 122.931 120.300 -0.420 0.000 2.377 400 Y HA 0.251 4.802 4.550 0.002 0.000 0.339 400 Y C -0.742 175.001 175.900 -0.262 0.000 1.011 400 Y CA -0.808 57.160 58.100 -0.220 0.000 1.093 400 Y CB 1.525 39.993 38.460 0.013 0.000 1.201 400 Y HN 0.516 nan 8.280 nan 0.000 0.455 401 D N 5.210 125.207 120.400 -0.672 0.000 2.317 401 D HA 0.085 4.727 4.640 0.002 0.000 0.234 401 D C 0.338 176.213 176.300 -0.707 0.000 1.112 401 D CA -0.001 53.689 54.000 -0.516 0.000 0.840 401 D CB 1.266 41.876 40.800 -0.317 0.000 1.078 401 D HN 0.747 nan 8.370 nan 0.000 0.486 402 E N 2.971 122.854 120.200 -0.528 0.000 2.106 402 E HA -0.162 4.189 4.350 0.002 0.000 0.192 402 E C 1.413 177.814 176.600 -0.331 0.000 0.984 402 E CA 0.986 57.088 56.400 -0.496 0.000 0.806 402 E CB 0.002 29.052 29.700 -1.085 0.000 0.750 402 E HN 0.700 nan 8.360 nan 0.000 0.458 403 Y N 1.070 121.331 120.300 -0.064 0.000 2.220 403 Y HA -0.046 4.505 4.550 0.002 0.000 0.291 403 Y C 2.381 178.258 175.900 -0.037 0.000 1.129 403 Y CA 0.768 58.881 58.100 0.021 0.000 1.161 403 Y CB 0.037 38.525 38.460 0.047 0.000 0.997 403 Y HN -0.083 nan 8.280 nan 0.000 0.522 404 K N 0.415 120.829 120.400 0.022 0.000 2.366 404 K HA -0.008 4.313 4.320 0.002 0.000 0.198 404 K C 0.134 176.663 176.600 -0.118 0.000 1.044 404 K CA 0.446 56.704 56.287 -0.049 0.000 0.973 404 K CB -0.023 32.425 32.500 -0.087 0.000 0.767 404 K HN 0.192 nan 8.250 nan 0.000 0.475 405 R N 0.999 121.359 120.500 -0.234 0.000 3.336 405 R HA -0.151 4.191 4.340 0.002 0.000 0.260 405 R C -0.761 175.391 176.300 -0.247 0.000 1.032 405 R CA 0.620 56.591 56.100 -0.215 0.000 0.693 405 R CB -2.497 27.808 30.300 0.009 0.000 1.134 405 R HN 0.370 nan 8.270 nan 0.000 0.433 406 S N -1.542 113.824 115.700 -0.557 0.000 2.570 406 S HA 0.640 5.112 4.470 0.002 0.000 0.270 406 S C 0.001 174.382 174.600 -0.365 0.000 1.149 406 S CA -1.399 56.639 58.200 -0.270 0.000 0.837 406 S CB 1.629 64.766 63.200 -0.105 0.000 1.124 406 S HN 0.081 nan 8.310 nan 0.000 0.465 407 M N 2.683 122.275 119.600 -0.012 0.000 2.248 407 M HA 0.218 4.699 4.480 0.002 0.000 0.345 407 M C -0.087 176.206 176.300 -0.013 0.000 1.243 407 M CA 0.312 55.635 55.300 0.038 0.000 1.090 407 M CB -0.575 32.117 32.600 0.154 0.000 1.683 407 M HN 0.713 nan 8.290 nan 0.000 0.450 408 D N 5.032 125.405 120.400 -0.045 0.000 2.419 408 D HA 0.179 4.820 4.640 0.002 0.000 0.236 408 D C -1.935 174.488 176.300 0.206 0.000 1.165 408 D CA -0.565 53.470 54.000 0.058 0.000 0.882 408 D CB 0.135 40.974 40.800 0.065 0.000 1.201 408 D HN 0.335 nan 8.370 nan 0.000 0.443 409 P HA 0.172 nan 4.420 nan 0.000 0.272 409 P C 0.434 177.746 177.300 0.021 0.000 1.223 409 P CA -0.221 62.928 63.100 0.081 0.000 0.784 409 P CB 0.717 32.434 31.700 0.028 0.000 0.923 410 G N 0.968 109.717 108.800 -0.084 0.000 2.171 410 G HA2 -0.281 3.680 3.960 0.002 0.000 0.238 410 G HA3 -0.281 3.680 3.960 0.002 0.000 0.238 410 G C 0.094 174.684 174.900 -0.517 0.000 1.039 410 G CA -0.107 44.829 45.100 -0.274 0.000 0.759 410 G HN 0.497 nan 8.290 nan 0.000 0.501 411 Y N -0.375 119.762 120.300 -0.273 0.000 2.445 411 Y HA 0.275 4.826 4.550 0.002 0.000 0.247 411 Y C -1.682 173.653 175.900 -0.942 0.000 1.129 411 Y CA -0.956 56.865 58.100 -0.466 0.000 1.251 411 Y CB 0.698 38.997 38.460 -0.268 0.000 1.176 411 Y HN 0.224 nan 8.280 nan 0.000 0.522 412 P HA 0.051 nan 4.420 nan 0.000 0.264 412 P C -0.439 176.475 177.300 -0.644 0.000 1.236 412 P CA 0.542 62.967 63.100 -1.126 0.000 0.811 412 P CB 0.349 31.560 31.700 -0.815 0.000 0.840 413 K N 2.653 122.671 120.400 -0.636 0.000 2.238 413 K HA 0.548 4.870 4.320 0.002 0.000 0.239 413 K C 0.068 176.538 176.600 -0.216 0.000 0.987 413 K CA -1.021 54.996 56.287 -0.450 0.000 0.857 413 K CB 1.002 33.188 32.500 -0.524 0.000 1.154 413 K HN 0.274 nan 8.250 nan 0.000 0.439 414 M N 2.558 122.066 119.600 -0.154 0.000 2.200 414 M HA 0.135 4.616 4.480 0.002 0.000 0.355 414 M C 1.243 177.664 176.300 0.202 0.000 1.283 414 M CA 0.294 55.526 55.300 -0.112 0.000 1.124 414 M CB 0.093 32.308 32.600 -0.641 0.000 1.625 414 M HN 0.636 nan 8.290 nan 0.000 0.463 415 I N 2.390 123.145 120.570 0.308 0.000 2.208 415 I HA -0.297 3.874 4.170 0.002 0.000 0.245 415 I C 2.258 178.472 176.117 0.162 0.000 1.097 415 I CA 1.513 63.020 61.300 0.345 0.000 1.363 415 I CB -0.303 37.826 38.000 0.215 0.000 1.051 415 I HN 0.855 nan 8.210 nan 0.000 0.413 416 A N 0.224 123.076 122.820 0.055 0.000 1.940 416 A HA -0.253 4.069 4.320 0.002 0.000 0.219 416 A C 2.081 179.778 177.584 0.189 0.000 1.176 416 A CA 1.772 53.825 52.037 0.027 0.000 0.631 416 A CB -0.841 18.213 19.000 0.091 0.000 0.814 416 A HN 0.419 nan 8.150 nan 0.000 0.446 417 H N 0.142 119.246 119.070 0.056 0.000 2.389 417 H HA -0.027 4.530 4.556 0.002 0.000 0.299 417 H C 0.830 176.139 175.328 -0.032 0.000 1.081 417 H CA 1.482 57.545 56.048 0.025 0.000 1.345 417 H CB -0.072 29.716 29.762 0.042 0.000 1.393 417 H HN 0.492 nan 8.280 nan 0.000 0.520 418 D N -1.071 119.351 120.400 0.036 0.000 2.407 418 D HA 0.059 4.700 4.640 0.002 0.000 0.208 418 D C -0.380 175.456 176.300 -0.773 0.000 1.083 418 D CA 0.178 53.989 54.000 -0.314 0.000 0.844 418 D CB 0.429 41.023 40.800 -0.345 0.000 0.967 418 D HN 0.219 nan 8.370 nan 0.000 0.506 419 F N 0.890 120.737 119.950 -0.170 0.000 2.564 419 F HA 0.317 4.845 4.527 0.002 0.000 0.329 419 F C -2.463 173.112 175.800 -0.375 0.000 1.458 419 F CA -2.140 55.534 58.000 -0.543 0.000 1.117 419 F CB 1.070 39.513 39.000 -0.928 0.000 1.383 419 F HN -0.345 nan 8.300 nan 0.000 0.571 420 P HA 0.244 nan 4.420 nan 0.000 0.264 420 P C 1.017 178.300 177.300 -0.028 0.000 1.193 420 P CA 1.106 64.204 63.100 -0.003 0.000 0.763 420 P CB 0.960 32.692 31.700 0.052 0.000 0.810 421 G N 2.978 111.706 108.800 -0.121 0.000 2.232 421 G HA2 -0.279 3.682 3.960 0.002 0.000 0.226 421 G HA3 -0.279 3.682 3.960 0.002 0.000 0.226 421 G C 0.647 175.339 174.900 -0.347 0.000 0.996 421 G CA 0.281 45.305 45.100 -0.127 0.000 0.626 421 G HN 0.621 nan 8.290 nan 0.000 0.509 422 I N -0.692 119.522 120.570 -0.593 0.000 3.684 422 I HA 0.549 4.720 4.170 0.002 0.000 0.304 422 I C 1.284 177.084 176.117 -0.528 0.000 1.278 422 I CA 0.797 61.475 61.300 -1.037 0.000 1.272 422 I CB 0.004 37.253 38.000 -1.252 0.000 1.029 422 I HN 1.488 nan 8.210 nan 0.000 0.458 423 G N 1.929 110.509 108.800 -0.366 0.000 2.660 423 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 423 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 423 G C -0.054 174.633 174.900 -0.355 0.000 1.345 423 G CA 0.051 45.020 45.100 -0.219 0.000 0.877 423 G HN 0.478 nan 8.290 nan 0.000 0.549 424 H N 0.746 119.846 119.070 0.051 0.000 2.592 424 H HA 0.331 4.889 4.556 0.003 0.000 0.279 424 H C 0.757 176.073 175.328 -0.021 0.000 1.089 424 H CA 0.705 56.763 56.048 0.017 0.000 1.150 424 H CB 0.843 30.633 29.762 0.046 0.000 1.575 424 H HN 0.451 nan 8.280 nan 0.000 0.547 425 K N 1.191 121.546 120.400 -0.074 0.000 2.546 425 K HA 0.402 4.724 4.320 0.002 0.000 0.264 425 K C -1.643 174.644 176.600 -0.521 0.000 0.937 425 K CA -0.588 55.558 56.287 -0.237 0.000 0.833 425 K CB 3.157 35.519 32.500 -0.230 0.000 1.378 425 K HN -0.128 nan 8.250 nan 0.000 0.432 426 V N 3.061 122.808 119.914 -0.278 0.000 2.588 426 V HA 0.187 4.308 4.120 0.002 0.000 0.304 426 V C -0.056 176.013 176.094 -0.040 0.000 1.042 426 V CA -0.628 61.552 62.300 -0.200 0.000 0.877 426 V CB 1.772 33.437 31.823 -0.263 0.000 0.996 426 V HN 0.790 nan 8.190 nan 0.000 0.425 427 D N 2.505 122.952 120.400 0.079 0.000 2.162 427 D HA 0.381 5.023 4.640 0.002 0.000 0.205 427 D C 0.620 177.047 176.300 0.213 0.000 0.964 427 D CA 1.557 55.667 54.000 0.185 0.000 0.847 427 D CB 0.592 41.567 40.800 0.292 0.000 0.988 427 D HN 0.765 nan 8.370 nan 0.000 0.480 428 A N -0.632 122.333 122.820 0.241 0.000 2.599 428 A HA 0.604 4.925 4.320 0.002 0.000 0.294 428 A C -1.786 175.922 177.584 0.206 0.000 1.055 428 A CA -0.532 51.628 52.037 0.206 0.000 0.683 428 A CB 1.647 20.768 19.000 0.202 0.000 1.278 428 A HN -0.021 nan 8.150 nan 0.000 0.412 429 V N 1.786 121.740 119.914 0.066 0.000 3.000 429 V HA 0.839 4.960 4.120 0.002 0.000 0.300 429 V C -1.867 174.206 176.094 -0.036 0.000 1.251 429 V CA -0.552 61.682 62.300 -0.110 0.000 0.972 429 V CB 1.934 33.387 31.823 -0.616 0.000 1.065 429 V HN 1.793 nan 8.190 nan 0.000 0.431 430 F N 3.693 123.553 119.950 -0.150 0.000 2.664 430 F HA 0.820 5.348 4.527 0.002 0.000 0.317 430 F C -0.858 174.896 175.800 -0.077 0.000 1.108 430 F CA -1.207 56.694 58.000 -0.165 0.000 0.957 430 F CB 2.115 40.987 39.000 -0.213 0.000 1.365 430 F HN 0.600 nan 8.300 nan 0.000 0.475 431 M N 2.669 122.341 119.600 0.121 0.000 2.294 431 M HA 0.537 5.019 4.480 0.002 0.000 0.335 431 M C -1.670 174.853 176.300 0.372 0.000 1.079 431 M CA -0.533 54.875 55.300 0.179 0.000 0.982 431 M CB 1.701 34.348 32.600 0.078 0.000 1.651 431 M HN 0.831 nan 8.290 nan 0.000 0.437 432 K N 3.284 123.971 120.400 0.478 0.000 2.581 432 K HA 0.275 4.597 4.320 0.002 0.000 0.249 432 K C -1.331 175.570 176.600 0.502 0.000 0.966 432 K CA -0.242 56.320 56.287 0.458 0.000 0.811 432 K CB 1.101 33.890 32.500 0.482 0.000 1.223 432 K HN 0.769 nan 8.250 nan 0.000 0.438 433 D N 3.422 124.012 120.400 0.316 0.000 2.800 433 D HA -0.182 4.459 4.640 0.002 0.000 0.232 433 D C 0.673 176.955 176.300 -0.029 0.000 1.137 433 D CA 1.882 56.015 54.000 0.222 0.000 0.718 433 D CB -1.324 39.709 40.800 0.388 0.000 1.084 433 D HN 1.076 nan 8.370 nan 0.000 0.432 434 G N -1.437 107.365 108.800 0.003 0.000 2.189 434 G HA2 -0.362 3.599 3.960 0.002 0.000 0.267 434 G HA3 -0.362 3.599 3.960 0.002 0.000 0.267 434 G C 0.239 174.999 174.900 -0.233 0.000 0.975 434 G CA 0.536 45.550 45.100 -0.143 0.000 0.644 434 G HN 0.425 nan 8.290 nan 0.000 0.537 435 F N 0.213 120.268 119.950 0.175 0.000 2.377 435 F HA 0.695 5.223 4.527 0.002 0.000 0.328 435 F C 0.775 176.739 175.800 0.272 0.000 1.094 435 F CA -1.203 56.837 58.000 0.067 0.000 1.093 435 F CB 0.801 39.715 39.000 -0.145 0.000 1.214 435 F HN -0.027 nan 8.300 nan 0.000 0.518 436 F N 1.792 121.780 119.950 0.063 0.000 2.404 436 F HA 0.308 4.837 4.527 0.002 0.000 0.354 436 F C -0.755 174.836 175.800 -0.349 0.000 1.122 436 F CA -0.880 57.000 58.000 -0.200 0.000 1.080 436 F CB 0.788 39.645 39.000 -0.239 0.000 1.131 436 F HN 0.313 nan 8.300 nan 0.000 0.471 437 Y N 3.633 123.726 120.300 -0.346 0.000 2.593 437 Y HA 0.288 4.840 4.550 0.002 0.000 0.331 437 Y C -0.493 175.190 175.900 -0.363 0.000 0.986 437 Y CA -0.762 57.127 58.100 -0.352 0.000 1.262 437 Y CB 0.292 38.366 38.460 -0.643 0.000 1.098 437 Y HN 0.369 nan 8.280 nan 0.000 0.506 438 F N 3.182 123.099 119.950 -0.055 0.000 2.394 438 F HA 0.468 4.997 4.527 0.002 0.000 0.340 438 F C -0.491 175.276 175.800 -0.055 0.000 1.105 438 F CA -0.644 57.329 58.000 -0.045 0.000 1.124 438 F CB 0.597 39.497 39.000 -0.167 0.000 1.145 438 F HN 0.195 nan 8.300 nan 0.000 0.505 439 F N 1.523 121.701 119.950 0.380 0.000 2.520 439 F HA 0.407 4.936 4.527 0.002 0.000 0.322 439 F C -0.285 175.758 175.800 0.406 0.000 1.103 439 F CA -0.978 57.271 58.000 0.415 0.000 0.926 439 F CB 1.504 40.781 39.000 0.461 0.000 1.154 439 F HN 0.442 nan 8.300 nan 0.000 0.453 440 H N 1.813 121.118 119.070 0.393 0.000 3.277 440 H HA 0.457 5.014 4.556 0.002 0.000 0.329 440 H C 0.389 175.854 175.328 0.228 0.000 1.034 440 H CA -0.052 56.164 56.048 0.280 0.000 1.530 440 H CB 0.756 30.662 29.762 0.240 0.000 1.837 440 H HN 0.856 nan 8.280 nan 0.000 0.493 441 G N 2.571 111.625 108.800 0.424 0.000 2.583 441 G HA2 -0.431 3.530 3.960 0.002 0.000 0.292 441 G HA3 -0.431 3.530 3.960 0.002 0.000 0.292 441 G C 1.112 176.115 174.900 0.171 0.000 1.203 441 G CA 0.651 45.888 45.100 0.227 0.000 0.987 441 G HN 0.938 nan 8.290 nan 0.000 0.554 442 T N -1.064 113.541 114.554 0.086 0.000 3.252 442 T HA 0.458 4.809 4.350 0.002 0.000 0.250 442 T C 0.947 175.673 174.700 0.045 0.000 1.123 442 T CA 1.077 63.209 62.100 0.053 0.000 1.006 442 T CB 0.031 68.904 68.868 0.008 0.000 0.992 442 T HN 0.619 nan 8.240 nan 0.000 0.547 443 R N 1.373 121.902 120.500 0.047 0.000 2.445 443 R HA 0.476 4.818 4.340 0.002 0.000 0.308 443 R C -0.614 175.590 176.300 -0.160 0.000 0.961 443 R CA -0.511 55.516 56.100 -0.121 0.000 0.862 443 R CB 1.558 31.714 30.300 -0.240 0.000 1.144 443 R HN 0.300 nan 8.270 nan 0.000 0.447 444 Q N 3.392 122.994 119.800 -0.330 0.000 2.333 444 Q HA 0.272 4.613 4.340 0.002 0.000 0.265 444 Q C -1.485 174.250 176.000 -0.442 0.000 0.989 444 Q CA -0.675 54.833 55.803 -0.492 0.000 0.842 444 Q CB 0.984 29.460 28.738 -0.437 0.000 1.262 444 Q HN 0.566 nan 8.270 nan 0.000 0.451 445 Y N 2.455 122.665 120.300 -0.151 0.000 2.335 445 Y HA 0.277 4.828 4.550 0.002 0.000 0.339 445 Y C 0.074 175.952 175.900 -0.036 0.000 0.987 445 Y CA -0.712 57.369 58.100 -0.032 0.000 1.140 445 Y CB 1.245 39.739 38.460 0.057 0.000 1.173 445 Y HN 0.386 nan 8.280 nan 0.000 0.486 446 K N 5.330 125.733 120.400 0.004 0.000 2.263 446 K HA 0.273 4.595 4.320 0.002 0.000 0.282 446 K C -1.772 174.796 176.600 -0.054 0.000 1.089 446 K CA -0.300 55.824 56.287 -0.272 0.000 0.907 446 K CB 0.215 32.458 32.500 -0.428 0.000 1.148 446 K HN 0.661 nan 8.250 nan 0.000 0.470 447 F N 3.906 123.814 119.950 -0.071 0.000 2.467 447 F HA 0.246 4.775 4.527 0.002 0.000 0.336 447 F C -0.429 175.428 175.800 0.096 0.000 1.123 447 F CA -0.945 57.109 58.000 0.089 0.000 0.964 447 F CB 1.265 40.451 39.000 0.310 0.000 1.136 447 F HN 0.446 nan 8.300 nan 0.000 0.447 448 D N 8.222 128.341 120.400 -0.468 0.000 2.316 448 D HA 0.252 4.893 4.640 0.002 0.000 0.245 448 D C -1.838 174.081 176.300 -0.636 0.000 1.171 448 D CA -2.256 51.575 54.000 -0.282 0.000 0.856 448 D CB 2.058 42.760 40.800 -0.163 0.000 1.090 448 D HN 0.281 nan 8.370 nan 0.000 0.476 449 P HA -0.029 nan 4.420 nan 0.000 0.231 449 P C 0.845 177.999 177.300 -0.244 0.000 1.168 449 P CA 0.640 63.533 63.100 -0.346 0.000 0.779 449 P CB 0.661 32.007 31.700 -0.591 0.000 0.844 450 K N -0.006 120.253 120.400 -0.235 0.000 2.031 450 K HA -0.034 4.288 4.320 0.002 0.000 0.205 450 K C 2.012 178.522 176.600 -0.150 0.000 1.049 450 K CA 2.074 58.267 56.287 -0.157 0.000 0.939 450 K CB -0.622 31.796 32.500 -0.137 0.000 0.717 450 K HN 0.245 nan 8.250 nan 0.000 0.438 451 T N -1.937 112.499 114.554 -0.196 0.000 3.040 451 T HA 0.171 4.523 4.350 0.002 0.000 0.250 451 T C 0.293 174.856 174.700 -0.227 0.000 1.058 451 T CA -0.297 61.698 62.100 -0.175 0.000 0.988 451 T CB 0.001 68.781 68.868 -0.148 0.000 0.993 451 T HN 0.086 nan 8.240 nan 0.000 0.519 452 K N 0.983 121.161 120.400 -0.370 0.000 3.035 452 K HA -0.176 4.145 4.320 0.002 0.000 0.262 452 K C -0.339 175.977 176.600 -0.475 0.000 1.024 452 K CA 0.410 56.429 56.287 -0.447 0.000 0.748 452 K CB -1.231 31.241 32.500 -0.047 0.000 1.247 452 K HN 0.559 nan 8.250 nan 0.000 0.482 453 R N 0.182 120.330 120.500 -0.587 0.000 2.664 453 R HA 0.474 4.815 4.340 0.002 0.000 0.286 453 R C 0.143 176.261 176.300 -0.303 0.000 0.967 453 R CA -0.955 54.960 56.100 -0.309 0.000 0.933 453 R CB 1.185 31.374 30.300 -0.185 0.000 1.146 453 R HN 0.073 nan 8.270 nan 0.000 0.468 454 I N 3.862 124.406 120.570 -0.043 0.000 2.347 454 I HA -0.042 4.129 4.170 0.002 0.000 0.294 454 I C 1.090 177.194 176.117 -0.023 0.000 1.090 454 I CA 0.022 61.361 61.300 0.065 0.000 1.314 454 I CB 0.724 38.837 38.000 0.188 0.000 1.423 454 I HN 0.530 nan 8.210 nan 0.000 0.503 455 L N 5.236 126.408 121.223 -0.085 0.000 1.993 455 L HA -0.036 4.305 4.340 0.002 0.000 0.206 455 L C 1.220 178.025 176.870 -0.107 0.000 1.074 455 L CA 1.473 56.235 54.840 -0.130 0.000 0.746 455 L CB -0.181 41.730 42.059 -0.246 0.000 0.896 455 L HN 0.741 nan 8.230 nan 0.000 0.435 456 T N -3.015 111.468 114.554 -0.118 0.000 2.901 456 T HA 0.608 4.959 4.350 0.002 0.000 0.293 456 T C -1.074 173.563 174.700 -0.104 0.000 1.084 456 T CA -0.676 61.359 62.100 -0.110 0.000 1.008 456 T CB 2.210 70.996 68.868 -0.137 0.000 1.170 456 T HN -0.108 nan 8.240 nan 0.000 0.509 457 L N 1.511 122.652 121.223 -0.136 0.000 2.457 457 L HA 0.554 4.895 4.340 0.002 0.000 0.266 457 L C -0.755 175.992 176.870 -0.206 0.000 0.979 457 L CA -0.230 54.473 54.840 -0.229 0.000 0.857 457 L CB 1.327 43.251 42.059 -0.224 0.000 1.213 457 L HN 0.941 nan 8.230 nan 0.000 0.418 458 Q N 2.562 122.233 119.800 -0.215 0.000 2.572 458 Q HA 0.575 4.916 4.340 0.002 0.000 0.284 458 Q C -0.634 175.287 176.000 -0.132 0.000 1.091 458 Q CA -1.195 54.515 55.803 -0.154 0.000 0.840 458 Q CB 1.789 30.442 28.738 -0.142 0.000 1.433 458 Q HN 0.325 nan 8.270 nan 0.000 0.471 459 K N 0.319 120.674 120.400 -0.075 0.000 2.336 459 K HA 0.112 4.433 4.320 0.002 0.000 0.262 459 K C 0.652 177.297 176.600 0.076 0.000 0.992 459 K CA 0.380 56.656 56.287 -0.019 0.000 0.927 459 K CB 0.619 33.112 32.500 -0.011 0.000 0.956 459 K HN 0.817 nan 8.250 nan 0.000 0.495 460 A N 2.231 125.156 122.820 0.174 0.000 1.972 460 A HA -0.178 4.143 4.320 0.002 0.000 0.219 460 A C 1.245 179.096 177.584 0.446 0.000 1.169 460 A CA 1.712 54.048 52.037 0.499 0.000 0.635 460 A CB -0.446 18.811 19.000 0.427 0.000 0.810 460 A HN 0.794 nan 8.150 nan 0.000 0.446 461 N N 0.328 119.105 118.700 0.128 0.000 2.362 461 N HA -0.034 4.707 4.740 0.002 0.000 0.211 461 N C 0.996 176.398 175.510 -0.180 0.000 1.170 461 N CA 1.056 54.062 53.050 -0.072 0.000 0.828 461 N CB -0.575 37.981 38.487 0.113 0.000 1.034 461 N HN 0.414 nan 8.380 nan 0.000 0.475 462 S N -1.011 114.638 115.700 -0.085 0.000 2.453 462 S HA -0.061 4.410 4.470 0.002 0.000 0.231 462 S C 1.191 175.672 174.600 -0.200 0.000 1.005 462 S CA -0.097 58.022 58.200 -0.135 0.000 0.949 462 S CB -0.714 62.385 63.200 -0.168 0.000 0.774 462 S HN 0.450 nan 8.310 nan 0.000 0.510 463 W N 1.099 122.236 121.300 -0.272 0.000 2.611 463 W HA 0.325 4.986 4.660 0.002 0.000 0.251 463 W C -0.112 176.403 176.519 -0.006 0.000 1.265 463 W CA -0.593 56.657 57.345 -0.158 0.000 1.295 463 W CB -0.349 29.034 29.460 -0.129 0.000 1.129 463 W HN 0.132 nan 8.180 nan 0.000 0.630 464 F N 0.682 120.729 119.950 0.161 0.000 2.379 464 F HA 0.182 4.710 4.527 0.002 0.000 0.332 464 F C 0.612 176.446 175.800 0.055 0.000 1.096 464 F CA -2.290 55.757 58.000 0.078 0.000 1.105 464 F CB -0.126 38.884 39.000 0.016 0.000 1.189 464 F HN -0.206 nan 8.300 nan 0.000 0.515 465 N N 1.351 120.200 118.700 0.248 0.000 2.549 465 N HA 0.288 5.030 4.740 0.002 0.000 0.267 465 N C -0.851 174.723 175.510 0.106 0.000 1.182 465 N CA -0.222 52.910 53.050 0.138 0.000 1.019 465 N CB 0.140 38.688 38.487 0.102 0.000 1.380 465 N HN 0.316 nan 8.380 nan 0.000 0.505 466 c N 0.000 118.657 118.600 0.095 0.000 2.653 466 c HA 0.000 4.571 4.570 0.002 0.000 0.325 466 c CA 0.000 56.372 56.329 0.072 0.000 1.963 466 c CB 0.000 42.563 42.510 0.089 0.000 2.134 466 c HN 0.000 nan 8.230 nan 0.000 0.568